(4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aR,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4,4-difluoro-2-propan-2-yl-1,3-dihydroisoquinoline;1,3-dimethyl-5-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;2,3-dimethyl-5-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1,3-dimethyl-5-(4-propan-2-yl-2-pyridinyl)indazole;3-ethyl-1-methyl-6-propan-2-ylindazole;3-methyl-7-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;1-methyl-6-propan-2-ylindazole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-yl-1,3-dihydroisoindole;2-propan-2-yl-3,4-dihydro-1H-2,6-naphthyridine;2-propan-2-yl-3,4-dihydro-1H-2,7-naphthyridine;7-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridine;6-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine;2-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridine;7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

C202H295F5N36O2S — CID 160791043

IUPAC(4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aR,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4,4-difluoro-2-propan-2-yl-1,3-dihydroisoquinoline;1,3-dimethyl-5-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;2,3-dimethyl-5-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1,3-dimethyl-5-(4-propan-2-yl-2-pyridinyl)indazole;3-ethyl-1-methyl-6-propan-2-ylindazole;3-methyl-7-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;1-methyl-6-propan-2-ylindazole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-yl-1,3-dihydroisoindole;2-propan-2-yl-3,4-dihydro-1H-2,6-naphthyridine;2-propan-2-yl-3,4-dihydro-1H-2,7-naphthyridine;7-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridine;6-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine;2-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridine;7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC(C)N1CC[C@@H]2CCCC[C@@H]2C1.CC(C)N1CC[C@H]2CCCC[C@@H]2C1.CC(C)N1CCc2cccnc2C1.CC(C)N1CCc2ccncc2C1.CC(C)N1CCc2cnccc2C1.CC(C)N1CCn2c(nnc2C(F)(F)F)C1.CC(C)N1Cc2ccccc2C(F)(F)C1.CC(C)N1Cc2ccccc2C1.CC(C)N1Cc2cccnc2C1.CC(C)N1Cc2ccncc2C1.CC(C)c1ccc2c(c1)OCCO2.CC(C)c1ccc2cnn(C)c2c1.CC(C)c1ccc2scnc2c1.CCc1nn(C)c2cc(C(C)C)ccc12.Cc1c2c(nn1C)CCN(C(C)C)C2.Cc1nn(C)c2c1CN(C(C)C)CC2.Cc1nn(C)c2ccc(-c3cc(C(C)C)ccn3)cc12.Cc1nnc2n1CCN(C(C)C)C2
InChIInChI=1S/C17H19N3.C13H18N2.C12H15F2N.2C12H23N.2C11H19N3.C11H14N2.3C11H16N2.C11H15N.C11H14O2.2C10H14N2.C10H11NS.C9H13F3N4.C9H16N4/c1-11(2)13-7-8-18-16(10-13)14-5-6-17-15(9-14)12(3)19-20(17)4;1-5-12-11-7-6-10(9(2)3)8-13(11)15(4)14-12;1-9(2)15-7-10-5-3-4-6-11(10)12(13,14)8-15;2*1-10(2)13-8-7-11-5-3-4-6-12(11)9-13;1-8(2)14-6-5-11-10(7-14)9(3)13(4)12-11;1-8(2)14-6-5-11-10(7-14)9(3)12-13(11)4;1-8(2)9-4-5-10-7-12-13(3)11(10)6-9;1-9(2)13-6-4-10-7-12-5-3-11(10)8-13;1-9(2)13-6-4-10-3-5-12-7-11(10)8-13;1-9(2)13-7-5-10-4-3-6-12-11(10)8-13;1-9(2)12-7-10-5-3-4-6-11(10)8-12;1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-8(2)12-6-9-3-4-11-5-10(9)7-12;1-8(2)12-6-9-4-3-5-11-10(9)7-12;1-7(2)8-3-4-10-9(5-8)11-6-12-10;1-6(2)15-3-4-16-7(5-15)13-14-8(16)9(10,11)12;1-7(2)12-4-5-13-8(3)10-11-9(13)6-12/h5-11H,1-4H3;6-9H,5H2,1-4H3;3-6,9H,7-8H2,1-2H3;2*10-12H,3-9H2,1-2H3;2*8H,5-7H2,1-4H3;4-8H,1-3H3;2*3,5,7,9H,4,6,8H2,1-2H3;3-4,6,9H,5,7-8H2,1-2H3;3-6,9H,7-8H2,1-2H3;3-4,7-8H,5-6H2,1-2H3;2*3-5,8H,6-7H2,1-2H3;3-7H,1-2H3;6H,3-5H2,1-2H3;7H,4-6H2,1-3H3/t;;;11-,12+;11-,12-;;;;;;;;;;;;;/m...01............./s1
InChIKeySBVCUZUIGMYGQP-LWZXUVEGSA-N
MW3386.89 g/mol
LogP41.73
Rot. Bonds20

About (4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aR,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4,4-difluoro-2-propan-2-yl-1,3-dihydroisoquinoline;1,3-dimethyl-5-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;2,3-dimethyl-5-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1,3-dimethyl-5-(4-propan-2-yl-2-pyridinyl)indazole;3-ethyl-1-methyl-6-propan-2-ylindazole;3-methyl-7-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;1-methyl-6-propan-2-ylindazole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-yl-1,3-dihydroisoindole;2-propan-2-yl-3,4-dihydro-1H-2,6-naphthyridine;2-propan-2-yl-3,4-dihydro-1H-2,7-naphthyridine;7-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridine;6-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine;2-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridine;7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine

(4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aR,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4,4-difluoro-2-propan-2-yl-1,3-dihydroisoquinoline;1,3-dimethyl-5-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;2,3-dimethyl-5-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1,3-dimethyl-5-(4-propan-2-yl-2-pyridinyl)indazole;3-ethyl-1-methyl-6-propan-2-ylindazole;3-methyl-7-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;1-methyl-6-propan-2-ylindazole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-yl-1,3-dihydroisoindole;2-propan-2-yl-3,4-dihydro-1H-2,6-naphthyridine;2-propan-2-yl-3,4-dihydro-1H-2,7-naphthyridine;7-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridine;6-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine;2-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridine;7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (PubChem CID 160791043) has the molecular formula C202H295F5N36O2S and a molecular weight of 3386.89 g/mol. Its IUPAC name is (4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aR,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4,4-difluoro-2-propan-2-yl-1,3-dihydroisoquinoline;1,3-dimethyl-5-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;2,3-dimethyl-5-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1,3-dimethyl-5-(4-propan-2-yl-2-pyridinyl)indazole;3-ethyl-1-methyl-6-propan-2-ylindazole;3-methyl-7-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;1-methyl-6-propan-2-ylindazole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-yl-1,3-dihydroisoindole;2-propan-2-yl-3,4-dihydro-1H-2,6-naphthyridine;2-propan-2-yl-3,4-dihydro-1H-2,7-naphthyridine;7-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridine;6-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine;2-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridine;7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.

Molecular Properties

Compound Name(4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aR,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4,4-difluoro-2-propan-2-yl-1,3-dihydroisoquinoline;1,3-dimethyl-5-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;2,3-dimethyl-5-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1,3-dimethyl-5-(4-propan-2-yl-2-pyridinyl)indazole;3-ethyl-1-methyl-6-propan-2-ylindazole;3-methyl-7-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;1-methyl-6-propan-2-ylindazole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-yl-1,3-dihydroisoindole;2-propan-2-yl-3,4-dihydro-1H-2,6-naphthyridine;2-propan-2-yl-3,4-dihydro-1H-2,7-naphthyridine;7-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridine;6-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine;2-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridine;7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
PubChem CID160791043
Molecular FormulaC202H295F5N36O2S
Molecular Weight3386.89 g/mol
Exact Mass3384.37
IUPAC Name(4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aR,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4,4-difluoro-2-propan-2-yl-1,3-dihydroisoquinoline;1,3-dimethyl-5-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;2,3-dimethyl-5-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1,3-dimethyl-5-(4-propan-2-yl-2-pyridinyl)indazole;3-ethyl-1-methyl-6-propan-2-ylindazole;3-methyl-7-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;1-methyl-6-propan-2-ylindazole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-yl-1,3-dihydroisoindole;2-propan-2-yl-3,4-dihydro-1H-2,6-naphthyridine;2-propan-2-yl-3,4-dihydro-1H-2,7-naphthyridine;7-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridine;6-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine;2-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridine;7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine
SMILESCC(C)N1CC[C@@H]2CCCC[C@@H]2C1.CC(C)N1CC[C@H]2CCCC[C@@H]2C1.CC(C)N1CCc2cccnc2C1.CC(C)N1CCc2ccncc2C1.CC(C)N1CCc2cnccc2C1.CC(C)N1CCn2c(nnc2C(F)(F)F)C1.CC(C)N1Cc2ccccc2C(F)(F)C1.CC(C)N1Cc2ccccc2C1.CC(C)N1Cc2cccnc2C1.CC(C)N1Cc2ccncc2C1.CC(C)c1ccc2c(c1)OCCO2.CC(C)c1ccc2cnn(C)c2c1.CC(C)c1ccc2scnc2c1.CCc1nn(C)c2cc(C(C)C)ccc12.Cc1c2c(nn1C)CCN(C(C)C)C2.Cc1nn(C)c2c1CN(C(C)C)CC2.Cc1nn(C)c2ccc(-c3cc(C(C)C)ccn3)cc12.Cc1nnc2n1CCN(C(C)C)C2
InChIInChI=1S/C17H19N3.C13H18N2.C12H15F2N.2C12H23N.2C11H19N3.C11H14N2.3C11H16N2.C11H15N.C11H14O2.2C10H14N2.C10H11NS.C9H13F3N4.C9H16N4/c1-11(2)13-7-8-18-16(10-13)14-5-6-17-15(9-14)12(3)19-20(17)4;1-5-12-11-7-6-10(9(2)3)8-13(11)15(4)14-12;1-9(2)15-7-10-5-3-4-6-11(10)12(13,14)8-15;2*1-10(2)13-8-7-11-5-3-4-6-12(11)9-13;1-8(2)14-6-5-11-10(7-14)9(3)13(4)12-11;1-8(2)14-6-5-11-10(7-14)9(3)12-13(11)4;1-8(2)9-4-5-10-7-12-13(3)11(10)6-9;1-9(2)13-6-4-10-7-12-5-3-11(10)8-13;1-9(2)13-6-4-10-3-5-12-7-11(10)8-13;1-9(2)13-7-5-10-4-3-6-12-11(10)8-13;1-9(2)12-7-10-5-3-4-6-11(10)8-12;1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-8(2)12-6-9-3-4-11-5-10(9)7-12;1-8(2)12-6-9-4-3-5-11-10(9)7-12;1-7(2)8-3-4-10-9(5-8)11-6-12-10;1-6(2)15-3-4-16-7(5-15)13-14-8(16)9(10,11)12;1-7(2)12-4-5-13-8(3)10-11-9(13)6-12/h5-11H,1-4H3;6-9H,5H2,1-4H3;3-6,9H,7-8H2,1-2H3;2*10-12H,3-9H2,1-2H3;2*8H,5-7H2,1-4H3;4-8H,1-3H3;2*3,5,7,9H,4,6,8H2,1-2H3;3-4,6,9H,5,7-8H2,1-2H3;3-6,9H,7-8H2,1-2H3;3-4,7-8H,5-6H2,1-2H3;2*3-5,8H,6-7H2,1-2H3;3-7H,1-2H3;6H,3-5H2,1-2H3;7H,4-6H2,1-3H3/t;;;11-,12+;11-,12-;;;;;;;;;;;;;/m...01............./s1
InChIKeySBVCUZUIGMYGQP-LWZXUVEGSA-N
XLogP41.73
TPSA301.33 Ų
H-Bond Donors
H-Bond Acceptors39
Rotatable Bonds20
Heavy Atoms246
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003386.89
LogP ≤ 541.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1039

Analyze (4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aR,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4,4-difluoro-2-propan-2-yl-1,3-dihydroisoquinoline;1,3-dimethyl-5-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;2,3-dimethyl-5-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1,3-dimethyl-5-(4-propan-2-yl-2-pyridinyl)indazole;3-ethyl-1-methyl-6-propan-2-ylindazole;3-methyl-7-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;1-methyl-6-propan-2-ylindazole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-yl-1,3-dihydroisoindole;2-propan-2-yl-3,4-dihydro-1H-2,6-naphthyridine;2-propan-2-yl-3,4-dihydro-1H-2,7-naphthyridine;7-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridine;6-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine;2-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridine;7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aR,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4,4-difluoro-2-propan-2-yl-1,3-dihydroisoquinoline;1,3-dimethyl-5-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;2,3-dimethyl-5-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1,3-dimethyl-5-(4-propan-2-yl-2-pyridinyl)indazole;3-ethyl-1-methyl-6-propan-2-ylindazole;3-methyl-7-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;1-methyl-6-propan-2-ylindazole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-yl-1,3-dihydroisoindole;2-propan-2-yl-3,4-dihydro-1H-2,6-naphthyridine;2-propan-2-yl-3,4-dihydro-1H-2,7-naphthyridine;7-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridine;6-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine;2-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridine;7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The IUPAC name of (4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aR,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4,4-difluoro-2-propan-2-yl-1,3-dihydroisoquinoline;1,3-dimethyl-5-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;2,3-dimethyl-5-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1,3-dimethyl-5-(4-propan-2-yl-2-pyridinyl)indazole;3-ethyl-1-methyl-6-propan-2-ylindazole;3-methyl-7-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;1-methyl-6-propan-2-ylindazole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-yl-1,3-dihydroisoindole;2-propan-2-yl-3,4-dihydro-1H-2,6-naphthyridine;2-propan-2-yl-3,4-dihydro-1H-2,7-naphthyridine;7-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridine;6-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine;2-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridine;7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine (CID 160791043) is (4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aR,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4,4-difluoro-2-propan-2-yl-1,3-dihydroisoquinoline;1,3-dimethyl-5-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;2,3-dimethyl-5-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1,3-dimethyl-5-(4-propan-2-yl-2-pyridinyl)indazole;3-ethyl-1-methyl-6-propan-2-ylindazole;3-methyl-7-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;1-methyl-6-propan-2-ylindazole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-yl-1,3-dihydroisoindole;2-propan-2-yl-3,4-dihydro-1H-2,6-naphthyridine;2-propan-2-yl-3,4-dihydro-1H-2,7-naphthyridine;7-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridine;6-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine;2-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridine;7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine.
What is the SMILES notation for (4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aR,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4,4-difluoro-2-propan-2-yl-1,3-dihydroisoquinoline;1,3-dimethyl-5-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;2,3-dimethyl-5-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1,3-dimethyl-5-(4-propan-2-yl-2-pyridinyl)indazole;3-ethyl-1-methyl-6-propan-2-ylindazole;3-methyl-7-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;1-methyl-6-propan-2-ylindazole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-yl-1,3-dihydroisoindole;2-propan-2-yl-3,4-dihydro-1H-2,6-naphthyridine;2-propan-2-yl-3,4-dihydro-1H-2,7-naphthyridine;7-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridine;6-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine;2-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridine;7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The canonical SMILES for (4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aR,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4,4-difluoro-2-propan-2-yl-1,3-dihydroisoquinoline;1,3-dimethyl-5-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;2,3-dimethyl-5-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1,3-dimethyl-5-(4-propan-2-yl-2-pyridinyl)indazole;3-ethyl-1-methyl-6-propan-2-ylindazole;3-methyl-7-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;1-methyl-6-propan-2-ylindazole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-yl-1,3-dihydroisoindole;2-propan-2-yl-3,4-dihydro-1H-2,6-naphthyridine;2-propan-2-yl-3,4-dihydro-1H-2,7-naphthyridine;7-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridine;6-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine;2-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridine;7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is CC(C)N1CC[C@@H]2CCCC[C@@H]2C1.CC(C)N1CC[C@H]2CCCC[C@@H]2C1.CC(C)N1CCc2cccnc2C1.CC(C)N1CCc2ccncc2C1.CC(C)N1CCc2cnccc2C1.CC(C)N1CCn2c(nnc2C(F)(F)F)C1.CC(C)N1Cc2ccccc2C(F)(F)C1.CC(C)N1Cc2ccccc2C1.CC(C)N1Cc2cccnc2C1.CC(C)N1Cc2ccncc2C1.CC(C)c1ccc2c(c1)OCCO2.CC(C)c1ccc2cnn(C)c2c1.CC(C)c1ccc2scnc2c1.CCc1nn(C)c2cc(C(C)C)ccc12.Cc1c2c(nn1C)CCN(C(C)C)C2.Cc1nn(C)c2c1CN(C(C)C)CC2.Cc1nn(C)c2ccc(-c3cc(C(C)C)ccn3)cc12.Cc1nnc2n1CCN(C(C)C)C2.
What is the InChIKey of (4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aR,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4,4-difluoro-2-propan-2-yl-1,3-dihydroisoquinoline;1,3-dimethyl-5-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;2,3-dimethyl-5-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1,3-dimethyl-5-(4-propan-2-yl-2-pyridinyl)indazole;3-ethyl-1-methyl-6-propan-2-ylindazole;3-methyl-7-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;1-methyl-6-propan-2-ylindazole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-yl-1,3-dihydroisoindole;2-propan-2-yl-3,4-dihydro-1H-2,6-naphthyridine;2-propan-2-yl-3,4-dihydro-1H-2,7-naphthyridine;7-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridine;6-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine;2-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridine;7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
The InChIKey is SBVCUZUIGMYGQP-LWZXUVEGSA-N. The full InChI is InChI=1S/C17H19N3.C13H18N2.C12H15F2N.2C12H23N.2C11H19N3.C11H14N2.3C11H16N2.C11H15N.C11H14O2.2C10H14N2.C10H11NS.C9H13F3N4.C9H16N4/c1-11(2)13-7-8-18-16(10-13)14-5-6-17-15(9-14)12(3)19-20(17)4;1-5-12-11-7-6-10(9(2)3)8-13(11)15(4)14-12;1-9(2)15-7-10-5-3-4-6-11(10)12(13,14)8-15;2*1-10(2)13-8-7-11-5-3-4-6-12(11)9-13;1-8(2)14-6-5-11-10(7-14)9(3)13(4)12-11;1-8(2)14-6-5-11-10(7-14)9(3)12-13(11)4;1-8(2)9-4-5-10-7-12-13(3)11(10)6-9;1-9(2)13-6-4-10-7-12-5-3-11(10)8-13;1-9(2)13-6-4-10-3-5-12-7-11(10)8-13;1-9(2)13-7-5-10-4-3-6-12-11(10)8-13;1-9(2)12-7-10-5-3-4-6-11(10)8-12;1-8(2)9-3-4-10-11(7-9)13-6-5-12-10;1-8(2)12-6-9-3-4-11-5-10(9)7-12;1-8(2)12-6-9-4-3-5-11-10(9)7-12;1-7(2)8-3-4-10-9(5-8)11-6-12-10;1-6(2)15-3-4-16-7(5-15)13-14-8(16)9(10,11)12;1-7(2)12-4-5-13-8(3)10-11-9(13)6-12/h5-11H,1-4H3;6-9H,5H2,1-4H3;3-6,9H,7-8H2,1-2H3;2*10-12H,3-9H2,1-2H3;2*8H,5-7H2,1-4H3;4-8H,1-3H3;2*3,5,7,9H,4,6,8H2,1-2H3;3-4,6,9H,5,7-8H2,1-2H3;3-6,9H,7-8H2,1-2H3;3-4,7-8H,5-6H2,1-2H3;2*3-5,8H,6-7H2,1-2H3;3-7H,1-2H3;6H,3-5H2,1-2H3;7H,4-6H2,1-3H3/t;;;11-,12+;11-,12-;;;;;;;;;;;;;/m...01............./s1.
What are the key properties of (4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aR,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4,4-difluoro-2-propan-2-yl-1,3-dihydroisoquinoline;1,3-dimethyl-5-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;2,3-dimethyl-5-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1,3-dimethyl-5-(4-propan-2-yl-2-pyridinyl)indazole;3-ethyl-1-methyl-6-propan-2-ylindazole;3-methyl-7-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;1-methyl-6-propan-2-ylindazole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-yl-1,3-dihydroisoindole;2-propan-2-yl-3,4-dihydro-1H-2,6-naphthyridine;2-propan-2-yl-3,4-dihydro-1H-2,7-naphthyridine;7-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridine;6-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine;2-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridine;7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine?
(4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aR,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4,4-difluoro-2-propan-2-yl-1,3-dihydroisoquinoline;1,3-dimethyl-5-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;2,3-dimethyl-5-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1,3-dimethyl-5-(4-propan-2-yl-2-pyridinyl)indazole;3-ethyl-1-methyl-6-propan-2-ylindazole;3-methyl-7-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;1-methyl-6-propan-2-ylindazole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-yl-1,3-dihydroisoindole;2-propan-2-yl-3,4-dihydro-1H-2,6-naphthyridine;2-propan-2-yl-3,4-dihydro-1H-2,7-naphthyridine;7-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridine;6-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine;2-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridine;7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine has a molecular weight of 3386.89 g/mol, XLogP of 41.73, 20 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;(4aR,8aS)-2-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline;4,4-difluoro-2-propan-2-yl-1,3-dihydroisoquinoline;1,3-dimethyl-5-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine;2,3-dimethyl-5-propan-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine;1,3-dimethyl-5-(4-propan-2-yl-2-pyridinyl)indazole;3-ethyl-1-methyl-6-propan-2-ylindazole;3-methyl-7-propan-2-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine;1-methyl-6-propan-2-ylindazole;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;2-propan-2-yl-1,3-dihydroisoindole;2-propan-2-yl-3,4-dihydro-1H-2,6-naphthyridine;2-propan-2-yl-3,4-dihydro-1H-2,7-naphthyridine;7-propan-2-yl-6,8-dihydro-5H-1,7-naphthyridine;6-propan-2-yl-5,7-dihydropyrrolo[3,4-b]pyridine;2-propan-2-yl-1,3-dihydropyrrolo[3,4-c]pyridine;7-propan-2-yl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine is sourced from PubChem (CID 160791043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).