(1S,4aS,10aR)-6-cyano-N-[(2,4-dimethoxyphenyl)methyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide

C27H32N2O3 — CID 135380004

IUPAC(1S,4aS,10aR)-6-cyano-N-[(2,4-dimethoxyphenyl)methyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@]2(C)CCC[C@]3(C)c4cc(C#N)ccc4CC[C@@H]23)c(OC)c1
InChIInChI=1S/C27H32N2O3/c1-26-12-5-13-27(2,24(26)11-9-19-7-6-18(16-28)14-22(19)26)25(30)29-17-20-8-10-21(31-3)15-23(20)32-4/h6-8,10,14-15,24H,5,9,11-13,17H2,1-4H3,(H,29,30)/t24-,26-,27+/m1/s1
InChIKeyDBBPOAKZZQNTKI-IEUSDUHPSA-N
MW432.56 g/mol
LogP4.90
Rot. Bonds5

About (1S,4aS,10aR)-6-cyano-N-[(2,4-dimethoxyphenyl)methyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide

(1S,4aS,10aR)-6-cyano-N-[(2,4-dimethoxyphenyl)methyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide (PubChem CID 135380004) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is (1S,4aS,10aR)-6-cyano-N-[(2,4-dimethoxyphenyl)methyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide.

Molecular Properties

Compound Name(1S,4aS,10aR)-6-cyano-N-[(2,4-dimethoxyphenyl)methyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
PubChem CID135380004
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Name(1S,4aS,10aR)-6-cyano-N-[(2,4-dimethoxyphenyl)methyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@]2(C)CCC[C@]3(C)c4cc(C#N)ccc4CC[C@@H]23)c(OC)c1
InChIInChI=1S/C27H32N2O3/c1-26-12-5-13-27(2,24(26)11-9-19-7-6-18(16-28)14-22(19)26)25(30)29-17-20-8-10-21(31-3)15-23(20)32-4/h6-8,10,14-15,24H,5,9,11-13,17H2,1-4H3,(H,29,30)/t24-,26-,27+/m1/s1
InChIKeyDBBPOAKZZQNTKI-IEUSDUHPSA-N
XLogP4.90
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,4aS,10aR)-6-cyano-N-[(2,4-dimethoxyphenyl)methyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide with MolForge

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Related Compounds

methyl (1S,4aS,10aR)-1,4a-dimethyl-6-prop-2-ynoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 54763500
methyl (1S,4aS,10aR)-6-butoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 164734944
methyl (1S,4aS)-1,4a-dimethyl-6-propan-2-yloxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 134183506
7-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 11335200
methyl (1S)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 175611597
methyl 6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 611699
N-[(2,4-dimethoxyphenyl)methyl]cyclopropanecarboxamide
CID 47161024
N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxamide
CID 63363044
(1S,4aS,10aR)-N-[(1S,4aS,10aR)-6-(2-aminoethoxy)-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carbonyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 135379665
methyl (1R,4aS)-6-methoxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 163520336
(1R,4aS,10aR)-N-[2-(dimethylamino)ethyl]-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide
CID 163302422
N-[(2,4-dimethoxyphenyl)methyl]-3-methylpyrrolidine-3-carboxamide;hydrochloride
CID 119705250

Frequently Asked Questions

What is the IUPAC name of (1S,4aS,10aR)-6-cyano-N-[(2,4-dimethoxyphenyl)methyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The IUPAC name of (1S,4aS,10aR)-6-cyano-N-[(2,4-dimethoxyphenyl)methyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide (CID 135380004) is (1S,4aS,10aR)-6-cyano-N-[(2,4-dimethoxyphenyl)methyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide.
What is the SMILES notation for (1S,4aS,10aR)-6-cyano-N-[(2,4-dimethoxyphenyl)methyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The canonical SMILES for (1S,4aS,10aR)-6-cyano-N-[(2,4-dimethoxyphenyl)methyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide is COc1ccc(CNC(=O)[C@@]2(C)CCC[C@]3(C)c4cc(C#N)ccc4CC[C@@H]23)c(OC)c1.
What is the InChIKey of (1S,4aS,10aR)-6-cyano-N-[(2,4-dimethoxyphenyl)methyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
The InChIKey is DBBPOAKZZQNTKI-IEUSDUHPSA-N. The full InChI is InChI=1S/C27H32N2O3/c1-26-12-5-13-27(2,24(26)11-9-19-7-6-18(16-28)14-22(19)26)25(30)29-17-20-8-10-21(31-3)15-23(20)32-4/h6-8,10,14-15,24H,5,9,11-13,17H2,1-4H3,(H,29,30)/t24-,26-,27+/m1/s1.
What are the key properties of (1S,4aS,10aR)-6-cyano-N-[(2,4-dimethoxyphenyl)methyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide?
(1S,4aS,10aR)-6-cyano-N-[(2,4-dimethoxyphenyl)methyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide has a molecular weight of 432.56 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS,10aR)-6-cyano-N-[(2,4-dimethoxyphenyl)methyl]-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxamide is sourced from PubChem (CID 135380004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).