(1R,3aR,5S,7aR)-5-(2,3-dimethylanilino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7-hexahydroinden-4-one

C27H43NO — CID 71582862

IUPAC(1R,3aR,5S,7aR)-5-(2,3-dimethylanilino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7-hexahydroinden-4-one
SMILESCc1cccc(N[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]3(C)C2=O)c1C
InChIInChI=1S/C27H43NO/c1-18(2)10-8-12-20(4)22-14-16-27(7)25(29)24(15-17-26(22,27)6)28-23-13-9-11-19(3)21(23)5/h9,11,13,18,20,22,24,28H,8,10,12,14-17H2,1-7H3/t20-,22-,24+,26-,27+/m1/s1
InChIKeyYLOVBHCJDDEJJE-RAKDNQCLSA-N
MW397.65 g/mol
LogP7.33
Rot. Bonds7

About (1R,3aR,5S,7aR)-5-(2,3-dimethylanilino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7-hexahydroinden-4-one

(1R,3aR,5S,7aR)-5-(2,3-dimethylanilino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7-hexahydroinden-4-one (PubChem CID 71582862) has the molecular formula C27H43NO and a molecular weight of 397.65 g/mol. Its IUPAC name is (1R,3aR,5S,7aR)-5-(2,3-dimethylanilino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7-hexahydroinden-4-one.

Molecular Properties

Compound Name(1R,3aR,5S,7aR)-5-(2,3-dimethylanilino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7-hexahydroinden-4-one
PubChem CID71582862
Molecular FormulaC27H43NO
Molecular Weight397.65 g/mol
Exact Mass397.33
IUPAC Name(1R,3aR,5S,7aR)-5-(2,3-dimethylanilino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7-hexahydroinden-4-one
SMILESCc1cccc(N[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]3(C)C2=O)c1C
InChIInChI=1S/C27H43NO/c1-18(2)10-8-12-20(4)22-14-16-27(7)25(29)24(15-17-26(22,27)6)28-23-13-9-11-19(3)21(23)5/h9,11,13,18,20,22,24,28H,8,10,12,14-17H2,1-7H3/t20-,22-,24+,26-,27+/m1/s1
InChIKeyYLOVBHCJDDEJJE-RAKDNQCLSA-N
XLogP7.33
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.65
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,3aR,5S,7aR)-5-(2,3-dimethylanilino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7-hexahydroinden-4-one 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 (1R,3aR,5S,7aR)-5-(2,3-dimethylanilino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7-hexahydroinden-4-one?
The IUPAC name of (1R,3aR,5S,7aR)-5-(2,3-dimethylanilino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7-hexahydroinden-4-one (CID 71582862) is (1R,3aR,5S,7aR)-5-(2,3-dimethylanilino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7-hexahydroinden-4-one.
What is the SMILES notation for (1R,3aR,5S,7aR)-5-(2,3-dimethylanilino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7-hexahydroinden-4-one?
The canonical SMILES for (1R,3aR,5S,7aR)-5-(2,3-dimethylanilino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7-hexahydroinden-4-one is Cc1cccc(N[C@H]2CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@]3(C)C2=O)c1C.
What is the InChIKey of (1R,3aR,5S,7aR)-5-(2,3-dimethylanilino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7-hexahydroinden-4-one?
The InChIKey is YLOVBHCJDDEJJE-RAKDNQCLSA-N. The full InChI is InChI=1S/C27H43NO/c1-18(2)10-8-12-20(4)22-14-16-27(7)25(29)24(15-17-26(22,27)6)28-23-13-9-11-19(3)21(23)5/h9,11,13,18,20,22,24,28H,8,10,12,14-17H2,1-7H3/t20-,22-,24+,26-,27+/m1/s1.
What are the key properties of (1R,3aR,5S,7aR)-5-(2,3-dimethylanilino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7-hexahydroinden-4-one?
(1R,3aR,5S,7aR)-5-(2,3-dimethylanilino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7-hexahydroinden-4-one has a molecular weight of 397.65 g/mol, XLogP of 7.33, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,5S,7aR)-5-(2,3-dimethylanilino)-3a,7a-dimethyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,5,6,7-hexahydroinden-4-one is sourced from PubChem (CID 71582862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).