1-benzyl-4-methyl-3,6-dihydro-2H-pyridine;1-benzyl-4-[1-(oxan-2-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine;4-bromo-1-(oxan-2-yl)pyrazole;4-bromo-1H-pyrazole;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1H-benzo[cd]indol-2-one;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1-prop-2-enylbenzo[cd]indol-2-one;1-methylcyclobutane-1-carboxylic acid;(1-methylcyclobutyl)-[4-[1-(oxan-2-yl)pyrazol-4-yl]piperidin-1-yl]methanone;(1-methylcyclobutyl)-[4-(1H-pyrazol-4-yl)piperidin-1-yl]methanone;4-[1-(oxan-2-yl)pyrazol-4-yl]piperidine;(2-oxo-1-prop-2-enylbenzo[cd]indol-6-yl)methyl methanesulfonate

C167H212Br2N26O16S — CID 167596959

IUPAC1-benzyl-4-methyl-3,6-dihydro-2H-pyridine;1-benzyl-4-[1-(oxan-2-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine;4-bromo-1-(oxan-2-yl)pyrazole;4-bromo-1H-pyrazole;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1H-benzo[cd]indol-2-one;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1-prop-2-enylbenzo[cd]indol-2-one;1-methylcyclobutane-1-carboxylic acid;(1-methylcyclobutyl)-[4-[1-(oxan-2-yl)pyrazol-4-yl]piperidin-1-yl]methanone;(1-methylcyclobutyl)-[4-(1H-pyrazol-4-yl)piperidin-1-yl]methanone;4-[1-(oxan-2-yl)pyrazol-4-yl]piperidine;(2-oxo-1-prop-2-enylbenzo[cd]indol-6-yl)methyl methanesulfonate
SMILESBrc1cn[nH]c1.Brc1cnn(C2CCCCO2)c1.C1=C(c2cnn(C3CCCCO3)c2)CCN(Cc2ccccc2)C1.C=CCN1C(=O)c2cccc3c(COS(C)(=O)=O)ccc1c23.C=CCN1C(=O)c2cccc3c(Cn4cc(C5CCN(C(=O)C6(C)CCC6)CC5)cn4)ccc1c23.CC1(C(=O)N2CCC(c3cn[nH]c3)CC2)CCC1.CC1(C(=O)N2CCC(c3cnn(C4CCCCO4)c3)CC2)CCC1.CC1(C(=O)N2CCC(c3cnn(Cc4ccc5c6c(cccc46)C(=O)N5)c3)CC2)CCC1.CC1(C(=O)O)CCC1.CC1=CCN(Cc2ccccc2)CC1.c1nn(C2CCCCO2)cc1C1CCNCC1
InChIInChI=1S/C29H32N4O2.C26H28N4O2.C20H25N3O.C19H29N3O2.C16H15NO4S.C14H21N3O.C13H21N3O.C13H17N.C8H11BrN2O.C6H10O2.C3H3BrN2/c1-3-14-33-25-9-8-21(23-6-4-7-24(26(23)25)27(33)34)18-32-19-22(17-30-32)20-10-15-31(16-11-20)28(35)29(2)12-5-13-29;1-26(10-3-11-26)25(32)29-12-8-17(9-13-29)19-14-27-30(16-19)15-18-6-7-22-23-20(18)4-2-5-21(23)24(31)28-22;1-2-6-17(7-3-1)15-22-11-9-18(10-12-22)19-14-21-23(16-19)20-8-4-5-13-24-20;1-19(8-4-9-19)18(23)21-10-6-15(7-11-21)16-13-20-22(14-16)17-5-2-3-12-24-17;1-3-9-17-14-8-7-11(10-21-22(2,19)20)12-5-4-6-13(15(12)14)16(17)18;1-14(5-2-6-14)13(18)17-7-3-11(4-8-17)12-9-15-16-10-12;1-2-8-17-13(3-1)16-10-12(9-15-16)11-4-6-14-7-5-11;1-12-7-9-14(10-8-12)11-13-5-3-2-4-6-13;9-7-5-10-11(6-7)8-3-1-2-4-12-8;1-6(5(7)8)3-2-4-6;4-3-1-5-6-2-3/h3-4,6-9,17,19-20H,1,5,10-16,18H2,2H3;2,4-7,14,16-17H,3,8-13,15H2,1H3,(H,28,31);1-3,6-7,9,14,16,20H,4-5,8,10-13,15H2;13-15,17H,2-12H2,1H3;3-8H,1,9-10H2,2H3;9-11H,2-8H2,1H3,(H,15,16);9-11,13-14H,1-8H2;2-7H,8-11H2,1H3;5-6,8H,1-4H2;2-4H2,1H3,(H,7,8);1-2H,(H,5,6)
InChIKeyJEVITLCDUKQDCT-UHFFFAOYSA-N
MW3031.57 g/mol
LogP31.46
Rot. Bonds30

About 1-benzyl-4-methyl-3,6-dihydro-2H-pyridine;1-benzyl-4-[1-(oxan-2-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine;4-bromo-1-(oxan-2-yl)pyrazole;4-bromo-1H-pyrazole;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1H-benzo[cd]indol-2-one;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1-prop-2-enylbenzo[cd]indol-2-one;1-methylcyclobutane-1-carboxylic acid;(1-methylcyclobutyl)-[4-[1-(oxan-2-yl)pyrazol-4-yl]piperidin-1-yl]methanone;(1-methylcyclobutyl)-[4-(1H-pyrazol-4-yl)piperidin-1-yl]methanone;4-[1-(oxan-2-yl)pyrazol-4-yl]piperidine;(2-oxo-1-prop-2-enylbenzo[cd]indol-6-yl)methyl methanesulfonate

1-benzyl-4-methyl-3,6-dihydro-2H-pyridine;1-benzyl-4-[1-(oxan-2-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine;4-bromo-1-(oxan-2-yl)pyrazole;4-bromo-1H-pyrazole;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1H-benzo[cd]indol-2-one;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1-prop-2-enylbenzo[cd]indol-2-one;1-methylcyclobutane-1-carboxylic acid;(1-methylcyclobutyl)-[4-[1-(oxan-2-yl)pyrazol-4-yl]piperidin-1-yl]methanone;(1-methylcyclobutyl)-[4-(1H-pyrazol-4-yl)piperidin-1-yl]methanone;4-[1-(oxan-2-yl)pyrazol-4-yl]piperidine;(2-oxo-1-prop-2-enylbenzo[cd]indol-6-yl)methyl methanesulfonate (PubChem CID 167596959) has the molecular formula C167H212Br2N26O16S and a molecular weight of 3031.57 g/mol. Its IUPAC name is 1-benzyl-4-methyl-3,6-dihydro-2H-pyridine;1-benzyl-4-[1-(oxan-2-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine;4-bromo-1-(oxan-2-yl)pyrazole;4-bromo-1H-pyrazole;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1H-benzo[cd]indol-2-one;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1-prop-2-enylbenzo[cd]indol-2-one;1-methylcyclobutane-1-carboxylic acid;(1-methylcyclobutyl)-[4-[1-(oxan-2-yl)pyrazol-4-yl]piperidin-1-yl]methanone;(1-methylcyclobutyl)-[4-(1H-pyrazol-4-yl)piperidin-1-yl]methanone;4-[1-(oxan-2-yl)pyrazol-4-yl]piperidine;(2-oxo-1-prop-2-enylbenzo[cd]indol-6-yl)methyl methanesulfonate.

Molecular Properties

Compound Name1-benzyl-4-methyl-3,6-dihydro-2H-pyridine;1-benzyl-4-[1-(oxan-2-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine;4-bromo-1-(oxan-2-yl)pyrazole;4-bromo-1H-pyrazole;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1H-benzo[cd]indol-2-one;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1-prop-2-enylbenzo[cd]indol-2-one;1-methylcyclobutane-1-carboxylic acid;(1-methylcyclobutyl)-[4-[1-(oxan-2-yl)pyrazol-4-yl]piperidin-1-yl]methanone;(1-methylcyclobutyl)-[4-(1H-pyrazol-4-yl)piperidin-1-yl]methanone;4-[1-(oxan-2-yl)pyrazol-4-yl]piperidine;(2-oxo-1-prop-2-enylbenzo[cd]indol-6-yl)methyl methanesulfonate
PubChem CID167596959
Molecular FormulaC167H212Br2N26O16S
Molecular Weight3031.57 g/mol
Exact Mass3027.47
IUPAC Name1-benzyl-4-methyl-3,6-dihydro-2H-pyridine;1-benzyl-4-[1-(oxan-2-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine;4-bromo-1-(oxan-2-yl)pyrazole;4-bromo-1H-pyrazole;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1H-benzo[cd]indol-2-one;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1-prop-2-enylbenzo[cd]indol-2-one;1-methylcyclobutane-1-carboxylic acid;(1-methylcyclobutyl)-[4-[1-(oxan-2-yl)pyrazol-4-yl]piperidin-1-yl]methanone;(1-methylcyclobutyl)-[4-(1H-pyrazol-4-yl)piperidin-1-yl]methanone;4-[1-(oxan-2-yl)pyrazol-4-yl]piperidine;(2-oxo-1-prop-2-enylbenzo[cd]indol-6-yl)methyl methanesulfonate
SMILESBrc1cn[nH]c1.Brc1cnn(C2CCCCO2)c1.C1=C(c2cnn(C3CCCCO3)c2)CCN(Cc2ccccc2)C1.C=CCN1C(=O)c2cccc3c(COS(C)(=O)=O)ccc1c23.C=CCN1C(=O)c2cccc3c(Cn4cc(C5CCN(C(=O)C6(C)CCC6)CC5)cn4)ccc1c23.CC1(C(=O)N2CCC(c3cn[nH]c3)CC2)CCC1.CC1(C(=O)N2CCC(c3cnn(C4CCCCO4)c3)CC2)CCC1.CC1(C(=O)N2CCC(c3cnn(Cc4ccc5c6c(cccc46)C(=O)N5)c3)CC2)CCC1.CC1(C(=O)O)CCC1.CC1=CCN(Cc2ccccc2)CC1.c1nn(C2CCCCO2)cc1C1CCNCC1
InChIInChI=1S/C29H32N4O2.C26H28N4O2.C20H25N3O.C19H29N3O2.C16H15NO4S.C14H21N3O.C13H21N3O.C13H17N.C8H11BrN2O.C6H10O2.C3H3BrN2/c1-3-14-33-25-9-8-21(23-6-4-7-24(26(23)25)27(33)34)18-32-19-22(17-30-32)20-10-15-31(16-11-20)28(35)29(2)12-5-13-29;1-26(10-3-11-26)25(32)29-12-8-17(9-13-29)19-14-27-30(16-19)15-18-6-7-22-23-20(18)4-2-5-21(23)24(31)28-22;1-2-6-17(7-3-1)15-22-11-9-18(10-12-22)19-14-21-23(16-19)20-8-4-5-13-24-20;1-19(8-4-9-19)18(23)21-10-6-15(7-11-21)16-13-20-22(14-16)17-5-2-3-12-24-17;1-3-9-17-14-8-7-11(10-21-22(2,19)20)12-5-4-6-13(15(12)14)16(17)18;1-14(5-2-6-14)13(18)17-7-3-11(4-8-17)12-9-15-16-10-12;1-2-8-17-13(3-1)16-10-12(9-15-16)11-4-6-14-7-5-11;1-12-7-9-14(10-8-12)11-13-5-3-2-4-6-13;9-7-5-10-11(6-7)8-3-1-2-4-12-8;1-6(5(7)8)3-2-4-6;4-3-1-5-6-2-3/h3-4,6-9,17,19-20H,1,5,10-16,18H2,2H3;2,4-7,14,16-17H,3,8-13,15H2,1H3,(H,28,31);1-3,6-7,9,14,16,20H,4-5,8,10-13,15H2;13-15,17H,2-12H2,1H3;3-8H,1,9-10H2,2H3;9-11H,2-8H2,1H3,(H,15,16);9-11,13-14H,1-8H2;2-7H,8-11H2,1H3;5-6,8H,1-4H2;2-4H2,1H3,(H,7,8);1-2H,(H,5,6)
InChIKeyJEVITLCDUKQDCT-UHFFFAOYSA-N
XLogP31.46
TPSA451.34 Ų
H-Bond Donors5
H-Bond Acceptors32
Rotatable Bonds30
Heavy Atoms212
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003031.57
LogP ≤ 531.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze 1-benzyl-4-methyl-3,6-dihydro-2H-pyridine;1-benzyl-4-[1-(oxan-2-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine;4-bromo-1-(oxan-2-yl)pyrazole;4-bromo-1H-pyrazole;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1H-benzo[cd]indol-2-one;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1-prop-2-enylbenzo[cd]indol-2-one;1-methylcyclobutane-1-carboxylic acid;(1-methylcyclobutyl)-[4-[1-(oxan-2-yl)pyrazol-4-yl]piperidin-1-yl]methanone;(1-methylcyclobutyl)-[4-(1H-pyrazol-4-yl)piperidin-1-yl]methanone;4-[1-(oxan-2-yl)pyrazol-4-yl]piperidine;(2-oxo-1-prop-2-enylbenzo[cd]indol-6-yl)methyl methanesulfonate with MolForge

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Related Compounds

6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-(4-formylpyrazol-1-yl)-4-methylpiperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-4-methylpiperidine-1-carboxylate;tert-butyl 4-methyl-4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;6-[[1-[1-(cubane-1-carbonyl)-4-methylpiperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;cubane-1-carboxylic acid;bis(6-[[1-(4-methylpiperidin-4-yl)pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one);hydrochloride
CID 167545612
3-bromopiperidine-2,6-dione;tert-butyl 4-[3-chloro-4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3-chloro-4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[3-chloro-4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;3-[6-[[3-chloro-1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;3-[6-[(3-chloro-1-piperidin-4-ylpyrazol-4-yl)methyl]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;1-methylcyclobutane-1-carboxylic acid;hydrochloride
CID 167618409
6-[azido-[1-[1-(cyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;6-[azido-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;6-[hydroxy-[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one
CID 167639459
1-benzyl-4-methyl-3,6-dihydro-2H-pyridine;1-benzyl-4-[1-(oxan-2-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine;4-bromo-1-(oxan-2-yl)pyrazole;4-bromo-1H-pyrazole;6-(chloromethyl)-1-[(4-methoxyphenyl)methyl]benzo[cd]indol-2-one;methane;1-methylcyclobutane-1-carboxylic acid;(1-methylcyclobutyl)-[4-[1-(oxan-2-yl)pyrazol-4-yl]piperidin-1-yl]methanone;(1-methylcyclobutyl)-[4-(1H-pyrazol-4-yl)piperidin-1-yl]methanone;4-[1-(oxan-2-yl)pyrazol-4-yl]piperidine
CID 167677504
tert-butyl 4-[4-[1-hydroxy-1-(2-oxo-1H-benzo[cd]indol-6-yl)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxobenzo[cd]indol-6-ylidene)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[1-(2-oxo-1H-benzo[cd]indol-6-yl)ethyl]pyrazol-1-yl]piperidine-1-carboxylate;6-[1-(1-piperidin-4-ylpyrazol-4-yl)ethyl]-1H-benzo[cd]indol-2-one
CID 167705414

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-methyl-3,6-dihydro-2H-pyridine;1-benzyl-4-[1-(oxan-2-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine;4-bromo-1-(oxan-2-yl)pyrazole;4-bromo-1H-pyrazole;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1H-benzo[cd]indol-2-one;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1-prop-2-enylbenzo[cd]indol-2-one;1-methylcyclobutane-1-carboxylic acid;(1-methylcyclobutyl)-[4-[1-(oxan-2-yl)pyrazol-4-yl]piperidin-1-yl]methanone;(1-methylcyclobutyl)-[4-(1H-pyrazol-4-yl)piperidin-1-yl]methanone;4-[1-(oxan-2-yl)pyrazol-4-yl]piperidine;(2-oxo-1-prop-2-enylbenzo[cd]indol-6-yl)methyl methanesulfonate?
The IUPAC name of 1-benzyl-4-methyl-3,6-dihydro-2H-pyridine;1-benzyl-4-[1-(oxan-2-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine;4-bromo-1-(oxan-2-yl)pyrazole;4-bromo-1H-pyrazole;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1H-benzo[cd]indol-2-one;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1-prop-2-enylbenzo[cd]indol-2-one;1-methylcyclobutane-1-carboxylic acid;(1-methylcyclobutyl)-[4-[1-(oxan-2-yl)pyrazol-4-yl]piperidin-1-yl]methanone;(1-methylcyclobutyl)-[4-(1H-pyrazol-4-yl)piperidin-1-yl]methanone;4-[1-(oxan-2-yl)pyrazol-4-yl]piperidine;(2-oxo-1-prop-2-enylbenzo[cd]indol-6-yl)methyl methanesulfonate (CID 167596959) is 1-benzyl-4-methyl-3,6-dihydro-2H-pyridine;1-benzyl-4-[1-(oxan-2-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine;4-bromo-1-(oxan-2-yl)pyrazole;4-bromo-1H-pyrazole;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1H-benzo[cd]indol-2-one;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1-prop-2-enylbenzo[cd]indol-2-one;1-methylcyclobutane-1-carboxylic acid;(1-methylcyclobutyl)-[4-[1-(oxan-2-yl)pyrazol-4-yl]piperidin-1-yl]methanone;(1-methylcyclobutyl)-[4-(1H-pyrazol-4-yl)piperidin-1-yl]methanone;4-[1-(oxan-2-yl)pyrazol-4-yl]piperidine;(2-oxo-1-prop-2-enylbenzo[cd]indol-6-yl)methyl methanesulfonate.
What is the SMILES notation for 1-benzyl-4-methyl-3,6-dihydro-2H-pyridine;1-benzyl-4-[1-(oxan-2-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine;4-bromo-1-(oxan-2-yl)pyrazole;4-bromo-1H-pyrazole;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1H-benzo[cd]indol-2-one;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1-prop-2-enylbenzo[cd]indol-2-one;1-methylcyclobutane-1-carboxylic acid;(1-methylcyclobutyl)-[4-[1-(oxan-2-yl)pyrazol-4-yl]piperidin-1-yl]methanone;(1-methylcyclobutyl)-[4-(1H-pyrazol-4-yl)piperidin-1-yl]methanone;4-[1-(oxan-2-yl)pyrazol-4-yl]piperidine;(2-oxo-1-prop-2-enylbenzo[cd]indol-6-yl)methyl methanesulfonate?
The canonical SMILES for 1-benzyl-4-methyl-3,6-dihydro-2H-pyridine;1-benzyl-4-[1-(oxan-2-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine;4-bromo-1-(oxan-2-yl)pyrazole;4-bromo-1H-pyrazole;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1H-benzo[cd]indol-2-one;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1-prop-2-enylbenzo[cd]indol-2-one;1-methylcyclobutane-1-carboxylic acid;(1-methylcyclobutyl)-[4-[1-(oxan-2-yl)pyrazol-4-yl]piperidin-1-yl]methanone;(1-methylcyclobutyl)-[4-(1H-pyrazol-4-yl)piperidin-1-yl]methanone;4-[1-(oxan-2-yl)pyrazol-4-yl]piperidine;(2-oxo-1-prop-2-enylbenzo[cd]indol-6-yl)methyl methanesulfonate is Brc1cn[nH]c1.Brc1cnn(C2CCCCO2)c1.C1=C(c2cnn(C3CCCCO3)c2)CCN(Cc2ccccc2)C1.C=CCN1C(=O)c2cccc3c(COS(C)(=O)=O)ccc1c23.C=CCN1C(=O)c2cccc3c(Cn4cc(C5CCN(C(=O)C6(C)CCC6)CC5)cn4)ccc1c23.CC1(C(=O)N2CCC(c3cn[nH]c3)CC2)CCC1.CC1(C(=O)N2CCC(c3cnn(C4CCCCO4)c3)CC2)CCC1.CC1(C(=O)N2CCC(c3cnn(Cc4ccc5c6c(cccc46)C(=O)N5)c3)CC2)CCC1.CC1(C(=O)O)CCC1.CC1=CCN(Cc2ccccc2)CC1.c1nn(C2CCCCO2)cc1C1CCNCC1.
What is the InChIKey of 1-benzyl-4-methyl-3,6-dihydro-2H-pyridine;1-benzyl-4-[1-(oxan-2-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine;4-bromo-1-(oxan-2-yl)pyrazole;4-bromo-1H-pyrazole;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1H-benzo[cd]indol-2-one;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1-prop-2-enylbenzo[cd]indol-2-one;1-methylcyclobutane-1-carboxylic acid;(1-methylcyclobutyl)-[4-[1-(oxan-2-yl)pyrazol-4-yl]piperidin-1-yl]methanone;(1-methylcyclobutyl)-[4-(1H-pyrazol-4-yl)piperidin-1-yl]methanone;4-[1-(oxan-2-yl)pyrazol-4-yl]piperidine;(2-oxo-1-prop-2-enylbenzo[cd]indol-6-yl)methyl methanesulfonate?
The InChIKey is JEVITLCDUKQDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O2.C26H28N4O2.C20H25N3O.C19H29N3O2.C16H15NO4S.C14H21N3O.C13H21N3O.C13H17N.C8H11BrN2O.C6H10O2.C3H3BrN2/c1-3-14-33-25-9-8-21(23-6-4-7-24(26(23)25)27(33)34)18-32-19-22(17-30-32)20-10-15-31(16-11-20)28(35)29(2)12-5-13-29;1-26(10-3-11-26)25(32)29-12-8-17(9-13-29)19-14-27-30(16-19)15-18-6-7-22-23-20(18)4-2-5-21(23)24(31)28-22;1-2-6-17(7-3-1)15-22-11-9-18(10-12-22)19-14-21-23(16-19)20-8-4-5-13-24-20;1-19(8-4-9-19)18(23)21-10-6-15(7-11-21)16-13-20-22(14-16)17-5-2-3-12-24-17;1-3-9-17-14-8-7-11(10-21-22(2,19)20)12-5-4-6-13(15(12)14)16(17)18;1-14(5-2-6-14)13(18)17-7-3-11(4-8-17)12-9-15-16-10-12;1-2-8-17-13(3-1)16-10-12(9-15-16)11-4-6-14-7-5-11;1-12-7-9-14(10-8-12)11-13-5-3-2-4-6-13;9-7-5-10-11(6-7)8-3-1-2-4-12-8;1-6(5(7)8)3-2-4-6;4-3-1-5-6-2-3/h3-4,6-9,17,19-20H,1,5,10-16,18H2,2H3;2,4-7,14,16-17H,3,8-13,15H2,1H3,(H,28,31);1-3,6-7,9,14,16,20H,4-5,8,10-13,15H2;13-15,17H,2-12H2,1H3;3-8H,1,9-10H2,2H3;9-11H,2-8H2,1H3,(H,15,16);9-11,13-14H,1-8H2;2-7H,8-11H2,1H3;5-6,8H,1-4H2;2-4H2,1H3,(H,7,8);1-2H,(H,5,6).
What are the key properties of 1-benzyl-4-methyl-3,6-dihydro-2H-pyridine;1-benzyl-4-[1-(oxan-2-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine;4-bromo-1-(oxan-2-yl)pyrazole;4-bromo-1H-pyrazole;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1H-benzo[cd]indol-2-one;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1-prop-2-enylbenzo[cd]indol-2-one;1-methylcyclobutane-1-carboxylic acid;(1-methylcyclobutyl)-[4-[1-(oxan-2-yl)pyrazol-4-yl]piperidin-1-yl]methanone;(1-methylcyclobutyl)-[4-(1H-pyrazol-4-yl)piperidin-1-yl]methanone;4-[1-(oxan-2-yl)pyrazol-4-yl]piperidine;(2-oxo-1-prop-2-enylbenzo[cd]indol-6-yl)methyl methanesulfonate?
1-benzyl-4-methyl-3,6-dihydro-2H-pyridine;1-benzyl-4-[1-(oxan-2-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine;4-bromo-1-(oxan-2-yl)pyrazole;4-bromo-1H-pyrazole;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1H-benzo[cd]indol-2-one;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1-prop-2-enylbenzo[cd]indol-2-one;1-methylcyclobutane-1-carboxylic acid;(1-methylcyclobutyl)-[4-[1-(oxan-2-yl)pyrazol-4-yl]piperidin-1-yl]methanone;(1-methylcyclobutyl)-[4-(1H-pyrazol-4-yl)piperidin-1-yl]methanone;4-[1-(oxan-2-yl)pyrazol-4-yl]piperidine;(2-oxo-1-prop-2-enylbenzo[cd]indol-6-yl)methyl methanesulfonate has a molecular weight of 3031.57 g/mol, XLogP of 31.46, 30 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-methyl-3,6-dihydro-2H-pyridine;1-benzyl-4-[1-(oxan-2-yl)pyrazol-4-yl]-3,6-dihydro-2H-pyridine;4-bromo-1-(oxan-2-yl)pyrazole;4-bromo-1H-pyrazole;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1H-benzo[cd]indol-2-one;6-[[4-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-1-yl]methyl]-1-prop-2-enylbenzo[cd]indol-2-one;1-methylcyclobutane-1-carboxylic acid;(1-methylcyclobutyl)-[4-[1-(oxan-2-yl)pyrazol-4-yl]piperidin-1-yl]methanone;(1-methylcyclobutyl)-[4-(1H-pyrazol-4-yl)piperidin-1-yl]methanone;4-[1-(oxan-2-yl)pyrazol-4-yl]piperidine;(2-oxo-1-prop-2-enylbenzo[cd]indol-6-yl)methyl methanesulfonate is sourced from PubChem (CID 167596959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).