(1R,3aR,4R,5S,7aR)-5-[benzyl(pent-4-enyl)amino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol

C31H51NO — CID 71583304

IUPAC(1R,3aR,4R,5S,7aR)-5-[benzyl(pent-4-enyl)amino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol
SMILESC=CCCCN(Cc1ccccc1)[C@H]1CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]2(C)[C@H]1O
InChIInChI=1S/C31H51NO/c1-7-8-12-22-32(23-26-16-10-9-11-17-26)28-19-21-30(5)27(18-20-31(30,6)29(28)33)25(4)15-13-14-24(2)3/h7,9-11,16-17,24-25,27-29,33H,1,8,12-15,18-23H2,2-6H3/t25-,27-,28+,29+,30-,31+/m1/s1
InChIKeyCGAPHUZRIGKVGY-PKZWFLEWSA-N
MW453.76 g/mol
LogP7.86
Rot. Bonds12

About (1R,3aR,4R,5S,7aR)-5-[benzyl(pent-4-enyl)amino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol

(1R,3aR,4R,5S,7aR)-5-[benzyl(pent-4-enyl)amino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol (PubChem CID 71583304) has the molecular formula C31H51NO and a molecular weight of 453.76 g/mol. Its IUPAC name is (1R,3aR,4R,5S,7aR)-5-[benzyl(pent-4-enyl)amino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol.

Molecular Properties

Compound Name(1R,3aR,4R,5S,7aR)-5-[benzyl(pent-4-enyl)amino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol
PubChem CID71583304
Molecular FormulaC31H51NO
Molecular Weight453.76 g/mol
Exact Mass453.40
IUPAC Name(1R,3aR,4R,5S,7aR)-5-[benzyl(pent-4-enyl)amino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol
SMILESC=CCCCN(Cc1ccccc1)[C@H]1CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]2(C)[C@H]1O
InChIInChI=1S/C31H51NO/c1-7-8-12-22-32(23-26-16-10-9-11-17-26)28-19-21-30(5)27(18-20-31(30,6)29(28)33)25(4)15-13-14-24(2)3/h7,9-11,16-17,24-25,27-29,33H,1,8,12-15,18-23H2,2-6H3/t25-,27-,28+,29+,30-,31+/m1/s1
InChIKeyCGAPHUZRIGKVGY-PKZWFLEWSA-N
XLogP7.86
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.76
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,3aR,4R,5S,7aR)-5-[benzyl(pent-4-enyl)amino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol with MolForge

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

Launch Full Analysis

Related Compounds

5-tert-Butyl-2-(4-phenyl-piperidin-1-yl)-cyclohexanol
CID 15925804
(1R,3aR,4R,5S,7aR)-5-(benzylamino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol
CID 71583076
(1R,3aR,4R,5S,7aR)-5-[benzyl(methyl)amino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol
CID 71583302
(1R,3aR,4R,5S,7aR)-5-(dibenzylamino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol
CID 71583303
(1R,3aR,4S,5S,7aR)-5-(benzylamino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol
CID 71582966
(1R,3aR,4S,5S,7aR)-5-[(3-chlorophenyl)methylamino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol
CID 71582968
(1R,3aR,4R,5S,7aR)-5-[(3-chlorophenyl)methylamino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol
CID 71583186
(1S)-1-[(1R,2S)-1-(dibenzylamino)-2,3-dihydro-1H-inden-2-yl]butan-1-ol
CID 134955774
4-Tert-butyl-2-[(4-fluorophenyl)methyl-methylamino]cyclohexan-1-ol
CID 61764886
4-Tert-butyl-2-[(2-fluorophenyl)methyl-methylamino]cyclohexan-1-ol
CID 61765602
6-[(4-Fluorophenyl)methyl-methylamino]-2,2-dimethylcyclohexan-1-ol
CID 79835548
6-[1-(2-Fluorophenyl)ethyl-methylamino]-2,2-dimethylcyclohexan-1-ol
CID 79835551

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,4R,5S,7aR)-5-[benzyl(pent-4-enyl)amino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol?
The IUPAC name of (1R,3aR,4R,5S,7aR)-5-[benzyl(pent-4-enyl)amino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol (CID 71583304) is (1R,3aR,4R,5S,7aR)-5-[benzyl(pent-4-enyl)amino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol.
What is the SMILES notation for (1R,3aR,4R,5S,7aR)-5-[benzyl(pent-4-enyl)amino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol?
The canonical SMILES for (1R,3aR,4R,5S,7aR)-5-[benzyl(pent-4-enyl)amino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol is C=CCCCN(Cc1ccccc1)[C@H]1CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]2(C)[C@H]1O.
What is the InChIKey of (1R,3aR,4R,5S,7aR)-5-[benzyl(pent-4-enyl)amino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol?
The InChIKey is CGAPHUZRIGKVGY-PKZWFLEWSA-N. The full InChI is InChI=1S/C31H51NO/c1-7-8-12-22-32(23-26-16-10-9-11-17-26)28-19-21-30(5)27(18-20-31(30,6)29(28)33)25(4)15-13-14-24(2)3/h7,9-11,16-17,24-25,27-29,33H,1,8,12-15,18-23H2,2-6H3/t25-,27-,28+,29+,30-,31+/m1/s1.
What are the key properties of (1R,3aR,4R,5S,7aR)-5-[benzyl(pent-4-enyl)amino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol?
(1R,3aR,4R,5S,7aR)-5-[benzyl(pent-4-enyl)amino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol has a molecular weight of 453.76 g/mol, XLogP of 7.86, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,4R,5S,7aR)-5-[benzyl(pent-4-enyl)amino]-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7-hexahydro-1H-inden-4-ol is sourced from PubChem (CID 71583304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).