[(5S,6S)-5-[(1S,3aS,4S,5S,7aR)-4-(aminomethyl)-1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-1-[(4-methoxyphenyl)methyl]-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol

C29H43N3O2 — CID 139561476

IUPAC[(5S,6S)-5-[(1S,3aS,4S,5S,7aR)-4-(aminomethyl)-1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-1-[(4-methoxyphenyl)methyl]-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol
SMILESCOc1ccc(Cn2ncc3c2C[C@H](CO)[C@](C)([C@H]2CC[C@]4(C)[C@@H](C)CC[C@H]4[C@@H]2CN)C3)cc1
InChIInChI=1S/C29H43N3O2/c1-19-5-10-25-24(15-30)26(11-12-28(19,25)2)29(3)14-21-16-31-32(27(21)13-22(29)18-33)17-20-6-8-23(34-4)9-7-20/h6-9,16,19,22,24-26,33H,5,10-15,17-18,30H2,1-4H3/t19-,22+,24-,25-,26-,28+,29+/m0/s1
InChIKeyOJJHPSNLLUBOCJ-HPTDCCMCSA-N
MW465.68 g/mol
LogP4.69
Rot. Bonds6

About [(5S,6S)-5-[(1S,3aS,4S,5S,7aR)-4-(aminomethyl)-1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-1-[(4-methoxyphenyl)methyl]-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol

[(5S,6S)-5-[(1S,3aS,4S,5S,7aR)-4-(aminomethyl)-1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-1-[(4-methoxyphenyl)methyl]-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol (PubChem CID 139561476) has the molecular formula C29H43N3O2 and a molecular weight of 465.68 g/mol. Its IUPAC name is [(5S,6S)-5-[(1S,3aS,4S,5S,7aR)-4-(aminomethyl)-1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-1-[(4-methoxyphenyl)methyl]-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol.

Molecular Properties

Compound Name[(5S,6S)-5-[(1S,3aS,4S,5S,7aR)-4-(aminomethyl)-1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-1-[(4-methoxyphenyl)methyl]-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol
PubChem CID139561476
Molecular FormulaC29H43N3O2
Molecular Weight465.68 g/mol
Exact Mass465.34
IUPAC Name[(5S,6S)-5-[(1S,3aS,4S,5S,7aR)-4-(aminomethyl)-1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-1-[(4-methoxyphenyl)methyl]-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol
SMILESCOc1ccc(Cn2ncc3c2C[C@H](CO)[C@](C)([C@H]2CC[C@]4(C)[C@@H](C)CC[C@H]4[C@@H]2CN)C3)cc1
InChIInChI=1S/C29H43N3O2/c1-19-5-10-25-24(15-30)26(11-12-28(19,25)2)29(3)14-21-16-31-32(27(21)13-22(29)18-33)17-20-6-8-23(34-4)9-7-20/h6-9,16,19,22,24-26,33H,5,10-15,17-18,30H2,1-4H3/t19-,22+,24-,25-,26-,28+,29+/m0/s1
InChIKeyOJJHPSNLLUBOCJ-HPTDCCMCSA-N
XLogP4.69
TPSA73.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.68
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(5S,6S)-5-[(1S,3aS,4S,5S,7aR)-4-(aminomethyl)-1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-1-[(4-methoxyphenyl)methyl]-5-methyl-6,7-dihydro-4H-indazol-6-yl]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 [(5S,6S)-5-[(1S,3aS,4S,5S,7aR)-4-(aminomethyl)-1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-1-[(4-methoxyphenyl)methyl]-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol?
The IUPAC name of [(5S,6S)-5-[(1S,3aS,4S,5S,7aR)-4-(aminomethyl)-1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-1-[(4-methoxyphenyl)methyl]-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol (CID 139561476) is [(5S,6S)-5-[(1S,3aS,4S,5S,7aR)-4-(aminomethyl)-1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-1-[(4-methoxyphenyl)methyl]-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol.
What is the SMILES notation for [(5S,6S)-5-[(1S,3aS,4S,5S,7aR)-4-(aminomethyl)-1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-1-[(4-methoxyphenyl)methyl]-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol?
The canonical SMILES for [(5S,6S)-5-[(1S,3aS,4S,5S,7aR)-4-(aminomethyl)-1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-1-[(4-methoxyphenyl)methyl]-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol is COc1ccc(Cn2ncc3c2C[C@H](CO)[C@](C)([C@H]2CC[C@]4(C)[C@@H](C)CC[C@H]4[C@@H]2CN)C3)cc1.
What is the InChIKey of [(5S,6S)-5-[(1S,3aS,4S,5S,7aR)-4-(aminomethyl)-1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-1-[(4-methoxyphenyl)methyl]-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol?
The InChIKey is OJJHPSNLLUBOCJ-HPTDCCMCSA-N. The full InChI is InChI=1S/C29H43N3O2/c1-19-5-10-25-24(15-30)26(11-12-28(19,25)2)29(3)14-21-16-31-32(27(21)13-22(29)18-33)17-20-6-8-23(34-4)9-7-20/h6-9,16,19,22,24-26,33H,5,10-15,17-18,30H2,1-4H3/t19-,22+,24-,25-,26-,28+,29+/m0/s1.
What are the key properties of [(5S,6S)-5-[(1S,3aS,4S,5S,7aR)-4-(aminomethyl)-1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-1-[(4-methoxyphenyl)methyl]-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol?
[(5S,6S)-5-[(1S,3aS,4S,5S,7aR)-4-(aminomethyl)-1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-1-[(4-methoxyphenyl)methyl]-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol has a molecular weight of 465.68 g/mol, XLogP of 4.69, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6S)-5-[(1S,3aS,4S,5S,7aR)-4-(aminomethyl)-1,7a-dimethyl-1,2,3,3a,4,5,6,7-octahydroinden-5-yl]-1-[(4-methoxyphenyl)methyl]-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol is sourced from PubChem (CID 139561476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).