5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-6-methyl-2-pyridinyl]oxy]thiane 1,1-dioxide;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-4,6-dimethyl-2-pyridinyl]oxy]thiane 1,1-dioxide;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;[3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-6-(3-methylsulfonylpropoxy)-2-pyridinyl]methanol

C173H194FN9O22S6 — CID 158231908

IUPAC5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-6-methyl-2-pyridinyl]oxy]thiane 1,1-dioxide;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-4,6-dimethyl-2-pyridinyl]oxy]thiane 1,1-dioxide;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;[3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-6-(3-methylsulfonylpropoxy)-2-pyridinyl]methanol
SMILESC[C@H]1[C@@H]2Cc3cc(OCc4cccc(-c5ccc(OCCCS(C)(=O)=O)nc5CO)c4)ccc3[C@H]12.Cc1cc(NCCCS(C)(=O)=O)ncc1-c1ccc(F)c(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1.Cc1cc(NCCCS(C)(=O)=O)ncc1-c1cccc(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1.Cc1cc(NCCCS(C)(=O)=O)ncc1-c1cccc(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1C.Cc1cc(OC2CCS(=O)(=O)CC2)nc(C)c1-c1cccc(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1.Cc1nc(OC2CCS(=O)(=O)CC2)ccc1-c1cccc(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1C
InChIInChI=1S/2C30H33NO4S.C29H34N2O3S.C28H31FN2O3S.C28H32N2O3S.C28H31NO5S/c1-18-13-28(35-24-9-11-36(32,33)12-10-24)31-20(3)29(18)22-6-4-5-21(14-22)17-34-25-7-8-26-23(15-25)16-27-19(2)30(26)27;1-18-21(17-34-24-7-8-27-22(15-24)16-28-19(2)30(27)28)5-4-6-25(18)26-9-10-29(31-20(26)3)35-23-11-13-36(32,33)14-12-23;1-18-13-28(30-11-6-12-35(4,32)33)31-16-27(18)24-8-5-7-21(19(24)2)17-34-23-9-10-25-22(14-23)15-26-20(3)29(25)26;1-17-11-27(30-9-4-10-35(3,32)33)31-15-25(17)19-5-8-26(29)21(12-19)16-34-22-6-7-23-20(13-22)14-24-18(2)28(23)24;1-18-12-27(29-10-5-11-34(3,31)32)30-16-26(18)21-7-4-6-20(13-21)17-33-23-8-9-24-22(14-23)15-25-19(2)28(24)25;1-18-25-15-21-14-22(7-8-24(21)28(18)25)34-17-19-5-3-6-20(13-19)23-9-10-27(29-26(23)16-30)33-11-4-12-35(2,31)32/h4-8,13-15,19,24,27,30H,9-12,16-17H2,1-3H3;4-10,15,19,23,28,30H,11-14,16-17H2,1-3H3;5,7-10,13-14,16,20,26,29H,6,11-12,15,17H2,1-4H3,(H,30,31);5-8,11-13,15,18,24,28H,4,9-10,14,16H2,1-3H3,(H,30,31);4,6-9,12-14,16,19,25,28H,5,10-11,15,17H2,1-3H3,(H,29,30);3,5-10,13-14,18,25,28,30H,4,11-12,15-17H2,1-2H3/t19-,27-,30-;19-,28-,30-;20-,26-,29-;18-,24-,28-;19-,25-,28-;18-,25-,28-/m000000/s1
InChIKeyGEMBAUSICOPAIW-CHRJGYQXSA-N
MW2962.90 g/mol
LogP32.76
Rot. Bonds49

About 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-6-methyl-2-pyridinyl]oxy]thiane 1,1-dioxide;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-4,6-dimethyl-2-pyridinyl]oxy]thiane 1,1-dioxide;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;[3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-6-(3-methylsulfonylpropoxy)-2-pyridinyl]methanol

5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-6-methyl-2-pyridinyl]oxy]thiane 1,1-dioxide;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-4,6-dimethyl-2-pyridinyl]oxy]thiane 1,1-dioxide;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;[3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-6-(3-methylsulfonylpropoxy)-2-pyridinyl]methanol (PubChem CID 158231908) has the molecular formula C173H194FN9O22S6 and a molecular weight of 2962.90 g/mol. Its IUPAC name is 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-6-methyl-2-pyridinyl]oxy]thiane 1,1-dioxide;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-4,6-dimethyl-2-pyridinyl]oxy]thiane 1,1-dioxide;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;[3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-6-(3-methylsulfonylpropoxy)-2-pyridinyl]methanol.

Molecular Properties

Compound Name5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-6-methyl-2-pyridinyl]oxy]thiane 1,1-dioxide;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-4,6-dimethyl-2-pyridinyl]oxy]thiane 1,1-dioxide;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;[3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-6-(3-methylsulfonylpropoxy)-2-pyridinyl]methanol
PubChem CID158231908
Molecular FormulaC173H194FN9O22S6
Molecular Weight2962.90 g/mol
Exact Mass2960.26
IUPAC Name5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-6-methyl-2-pyridinyl]oxy]thiane 1,1-dioxide;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-4,6-dimethyl-2-pyridinyl]oxy]thiane 1,1-dioxide;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;[3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-6-(3-methylsulfonylpropoxy)-2-pyridinyl]methanol
SMILESC[C@H]1[C@@H]2Cc3cc(OCc4cccc(-c5ccc(OCCCS(C)(=O)=O)nc5CO)c4)ccc3[C@H]12.Cc1cc(NCCCS(C)(=O)=O)ncc1-c1ccc(F)c(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1.Cc1cc(NCCCS(C)(=O)=O)ncc1-c1cccc(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1.Cc1cc(NCCCS(C)(=O)=O)ncc1-c1cccc(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1C.Cc1cc(OC2CCS(=O)(=O)CC2)nc(C)c1-c1cccc(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1.Cc1nc(OC2CCS(=O)(=O)CC2)ccc1-c1cccc(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1C
InChIInChI=1S/2C30H33NO4S.C29H34N2O3S.C28H31FN2O3S.C28H32N2O3S.C28H31NO5S/c1-18-13-28(35-24-9-11-36(32,33)12-10-24)31-20(3)29(18)22-6-4-5-21(14-22)17-34-25-7-8-26-23(15-25)16-27-19(2)30(26)27;1-18-21(17-34-24-7-8-27-22(15-24)16-28-19(2)30(27)28)5-4-6-25(18)26-9-10-29(31-20(26)3)35-23-11-13-36(32,33)14-12-23;1-18-13-28(30-11-6-12-35(4,32)33)31-16-27(18)24-8-5-7-21(19(24)2)17-34-23-9-10-25-22(14-23)15-26-20(3)29(25)26;1-17-11-27(30-9-4-10-35(3,32)33)31-15-25(17)19-5-8-26(29)21(12-19)16-34-22-6-7-23-20(13-22)14-24-18(2)28(23)24;1-18-12-27(29-10-5-11-34(3,31)32)30-16-26(18)21-7-4-6-20(13-21)17-33-23-8-9-24-22(14-23)15-25-19(2)28(24)25;1-18-25-15-21-14-22(7-8-24(21)28(18)25)34-17-19-5-3-6-20(13-19)23-9-10-27(29-26(23)16-30)33-11-4-12-35(2,31)32/h4-8,13-15,19,24,27,30H,9-12,16-17H2,1-3H3;4-10,15,19,23,28,30H,11-14,16-17H2,1-3H3;5,7-10,13-14,16,20,26,29H,6,11-12,15,17H2,1-4H3,(H,30,31);5-8,11-13,15,18,24,28H,4,9-10,14,16H2,1-3H3,(H,30,31);4,6-9,12-14,16,19,25,28H,5,10-11,15,17H2,1-3H3,(H,29,30);3,5-10,13-14,18,25,28,30H,4,11-12,15-17H2,1-2H3/t19-,27-,30-;19-,28-,30-;20-,26-,29-;18-,24-,28-;19-,25-,28-;18-,25-,28-/m000000/s1
InChIKeyGEMBAUSICOPAIW-CHRJGYQXSA-N
XLogP32.76
TPSA421.57 Ų
H-Bond Donors4
H-Bond Acceptors31
Rotatable Bonds49
Heavy Atoms211
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002962.90
LogP ≤ 532.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

Analyze 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-6-methyl-2-pyridinyl]oxy]thiane 1,1-dioxide;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-4,6-dimethyl-2-pyridinyl]oxy]thiane 1,1-dioxide;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;[3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-6-(3-methylsulfonylpropoxy)-2-pyridinyl]methanol 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 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-6-methyl-2-pyridinyl]oxy]thiane 1,1-dioxide;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-4,6-dimethyl-2-pyridinyl]oxy]thiane 1,1-dioxide;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;[3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-6-(3-methylsulfonylpropoxy)-2-pyridinyl]methanol?
The IUPAC name of 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-6-methyl-2-pyridinyl]oxy]thiane 1,1-dioxide;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-4,6-dimethyl-2-pyridinyl]oxy]thiane 1,1-dioxide;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;[3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-6-(3-methylsulfonylpropoxy)-2-pyridinyl]methanol (CID 158231908) is 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-6-methyl-2-pyridinyl]oxy]thiane 1,1-dioxide;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-4,6-dimethyl-2-pyridinyl]oxy]thiane 1,1-dioxide;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;[3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-6-(3-methylsulfonylpropoxy)-2-pyridinyl]methanol.
What is the SMILES notation for 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-6-methyl-2-pyridinyl]oxy]thiane 1,1-dioxide;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-4,6-dimethyl-2-pyridinyl]oxy]thiane 1,1-dioxide;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;[3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-6-(3-methylsulfonylpropoxy)-2-pyridinyl]methanol?
The canonical SMILES for 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-6-methyl-2-pyridinyl]oxy]thiane 1,1-dioxide;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-4,6-dimethyl-2-pyridinyl]oxy]thiane 1,1-dioxide;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;[3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-6-(3-methylsulfonylpropoxy)-2-pyridinyl]methanol is C[C@H]1[C@@H]2Cc3cc(OCc4cccc(-c5ccc(OCCCS(C)(=O)=O)nc5CO)c4)ccc3[C@H]12.Cc1cc(NCCCS(C)(=O)=O)ncc1-c1ccc(F)c(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1.Cc1cc(NCCCS(C)(=O)=O)ncc1-c1cccc(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1.Cc1cc(NCCCS(C)(=O)=O)ncc1-c1cccc(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1C.Cc1cc(OC2CCS(=O)(=O)CC2)nc(C)c1-c1cccc(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1.Cc1nc(OC2CCS(=O)(=O)CC2)ccc1-c1cccc(COc2ccc3c(c2)C[C@H]2[C@H](C)[C@@H]32)c1C.
What is the InChIKey of 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-6-methyl-2-pyridinyl]oxy]thiane 1,1-dioxide;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-4,6-dimethyl-2-pyridinyl]oxy]thiane 1,1-dioxide;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;[3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-6-(3-methylsulfonylpropoxy)-2-pyridinyl]methanol?
The InChIKey is GEMBAUSICOPAIW-CHRJGYQXSA-N. The full InChI is InChI=1S/2C30H33NO4S.C29H34N2O3S.C28H31FN2O3S.C28H32N2O3S.C28H31NO5S/c1-18-13-28(35-24-9-11-36(32,33)12-10-24)31-20(3)29(18)22-6-4-5-21(14-22)17-34-25-7-8-26-23(15-25)16-27-19(2)30(26)27;1-18-21(17-34-24-7-8-27-22(15-24)16-28-19(2)30(27)28)5-4-6-25(18)26-9-10-29(31-20(26)3)35-23-11-13-36(32,33)14-12-23;1-18-13-28(30-11-6-12-35(4,32)33)31-16-27(18)24-8-5-7-21(19(24)2)17-34-23-9-10-25-22(14-23)15-26-20(3)29(25)26;1-17-11-27(30-9-4-10-35(3,32)33)31-15-25(17)19-5-8-26(29)21(12-19)16-34-22-6-7-23-20(13-22)14-24-18(2)28(23)24;1-18-12-27(29-10-5-11-34(3,31)32)30-16-26(18)21-7-4-6-20(13-21)17-33-23-8-9-24-22(14-23)15-25-19(2)28(24)25;1-18-25-15-21-14-22(7-8-24(21)28(18)25)34-17-19-5-3-6-20(13-19)23-9-10-27(29-26(23)16-30)33-11-4-12-35(2,31)32/h4-8,13-15,19,24,27,30H,9-12,16-17H2,1-3H3;4-10,15,19,23,28,30H,11-14,16-17H2,1-3H3;5,7-10,13-14,16,20,26,29H,6,11-12,15,17H2,1-4H3,(H,30,31);5-8,11-13,15,18,24,28H,4,9-10,14,16H2,1-3H3,(H,30,31);4,6-9,12-14,16,19,25,28H,5,10-11,15,17H2,1-3H3,(H,29,30);3,5-10,13-14,18,25,28,30H,4,11-12,15-17H2,1-2H3/t19-,27-,30-;19-,28-,30-;20-,26-,29-;18-,24-,28-;19-,25-,28-;18-,25-,28-/m000000/s1.
What are the key properties of 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-6-methyl-2-pyridinyl]oxy]thiane 1,1-dioxide;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-4,6-dimethyl-2-pyridinyl]oxy]thiane 1,1-dioxide;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;[3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-6-(3-methylsulfonylpropoxy)-2-pyridinyl]methanol?
5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-6-methyl-2-pyridinyl]oxy]thiane 1,1-dioxide;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-4,6-dimethyl-2-pyridinyl]oxy]thiane 1,1-dioxide;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;[3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-6-(3-methylsulfonylpropoxy)-2-pyridinyl]methanol has a molecular weight of 2962.90 g/mol, XLogP of 32.76, 49 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-4-fluorophenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]-2-methylphenyl]-6-methyl-2-pyridinyl]oxy]thiane 1,1-dioxide;4-[[5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-4,6-dimethyl-2-pyridinyl]oxy]thiane 1,1-dioxide;5-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-4-methyl-N-(3-methylsulfonylpropyl)pyridin-2-amine;[3-[3-[[(1S,1aR,6aS)-1-methyl-1,1a,6,6a-tetrahydrocyclopropa[a]inden-4-yl]oxymethyl]phenyl]-6-(3-methylsulfonylpropoxy)-2-pyridinyl]methanol is sourced from PubChem (CID 158231908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).