[(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-[(4-methoxyphenyl)methyl]-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol

C29H41N3O2 — CID 155789792

IUPAC[(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-[(4-methoxyphenyl)methyl]-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol
SMILESC=C1CC[C@H]2[C@H](CN)[C@@H]([C@@]3(C)Cc4cn(Cc5ccc(OC)cc5)nc4C[C@@H]3CO)CC[C@]12C
InChIInChI=1S/C29H41N3O2/c1-19-5-10-25-24(15-30)26(11-12-28(19,25)2)29(3)14-21-17-32(31-27(21)13-22(29)18-33)16-20-6-8-23(34-4)9-7-20/h6-9,17,22,24-26,33H,1,5,10-16,18,30H2,2-4H3/t22-,24+,25+,26+,28-,29+/m1/s1
InChIKeyPCWKCCNIEUPFLA-FMRAKGTRSA-N
MW463.67 g/mol
LogP4.61
Rot. Bonds6

About [(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-[(4-methoxyphenyl)methyl]-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol

[(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-[(4-methoxyphenyl)methyl]-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol (PubChem CID 155789792) has the molecular formula C29H41N3O2 and a molecular weight of 463.67 g/mol. Its IUPAC name is [(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-[(4-methoxyphenyl)methyl]-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol.

Molecular Properties

Compound Name[(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-[(4-methoxyphenyl)methyl]-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol
PubChem CID155789792
Molecular FormulaC29H41N3O2
Molecular Weight463.67 g/mol
Exact Mass463.32
IUPAC Name[(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-[(4-methoxyphenyl)methyl]-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol
SMILESC=C1CC[C@H]2[C@H](CN)[C@@H]([C@@]3(C)Cc4cn(Cc5ccc(OC)cc5)nc4C[C@@H]3CO)CC[C@]12C
InChIInChI=1S/C29H41N3O2/c1-19-5-10-25-24(15-30)26(11-12-28(19,25)2)29(3)14-21-17-32(31-27(21)13-22(29)18-33)16-20-6-8-23(34-4)9-7-20/h6-9,17,22,24-26,33H,1,5,10-16,18,30H2,2-4H3/t22-,24+,25+,26+,28-,29+/m1/s1
InChIKeyPCWKCCNIEUPFLA-FMRAKGTRSA-N
XLogP4.61
TPSA73.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.67
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-[(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 [(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-[(4-methoxyphenyl)methyl]-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol?
The IUPAC name of [(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-[(4-methoxyphenyl)methyl]-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol (CID 155789792) is [(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-[(4-methoxyphenyl)methyl]-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol.
What is the SMILES notation for [(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-[(4-methoxyphenyl)methyl]-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol?
The canonical SMILES for [(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-[(4-methoxyphenyl)methyl]-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol is C=C1CC[C@H]2[C@H](CN)[C@@H]([C@@]3(C)Cc4cn(Cc5ccc(OC)cc5)nc4C[C@@H]3CO)CC[C@]12C.
What is the InChIKey of [(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-[(4-methoxyphenyl)methyl]-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol?
The InChIKey is PCWKCCNIEUPFLA-FMRAKGTRSA-N. The full InChI is InChI=1S/C29H41N3O2/c1-19-5-10-25-24(15-30)26(11-12-28(19,25)2)29(3)14-21-17-32(31-27(21)13-22(29)18-33)16-20-6-8-23(34-4)9-7-20/h6-9,17,22,24-26,33H,1,5,10-16,18,30H2,2-4H3/t22-,24+,25+,26+,28-,29+/m1/s1.
What are the key properties of [(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-[(4-methoxyphenyl)methyl]-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol?
[(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-[(4-methoxyphenyl)methyl]-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol has a molecular weight of 463.67 g/mol, XLogP of 4.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6S)-5-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-2-[(4-methoxyphenyl)methyl]-5-methyl-6,7-dihydro-4H-indazol-6-yl]methanol is sourced from PubChem (CID 155789792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).