(1R,4aR,4bS,10aR)-N-(3-methoxyphenyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide

C27H39NO2 — CID 70636301

IUPAC(1R,4aR,4bS,10aR)-N-(3-methoxyphenyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide
SMILESCOc1cccc(NC(=O)[C@]2(C)CCC[C@@]3(C)[C@H]2CC=C2CC(C(C)C)CC[C@@H]23)c1
InChIInChI=1S/C27H39NO2/c1-18(2)19-10-12-23-20(16-19)11-13-24-26(23,3)14-7-15-27(24,4)25(29)28-21-8-6-9-22(17-21)30-5/h6,8-9,11,17-19,23-24H,7,10,12-16H2,1-5H3,(H,28,29)/t19?,23-,24+,26+,27+/m0/s1
InChIKeyBLRVDESURZYIJN-XAUBHMMNSA-N
MW409.61 g/mol
LogP6.85
Rot. Bonds4

About (1R,4aR,4bS,10aR)-N-(3-methoxyphenyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide

(1R,4aR,4bS,10aR)-N-(3-methoxyphenyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide (PubChem CID 70636301) has the molecular formula C27H39NO2 and a molecular weight of 409.61 g/mol. Its IUPAC name is (1R,4aR,4bS,10aR)-N-(3-methoxyphenyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide.

Molecular Properties

Compound Name(1R,4aR,4bS,10aR)-N-(3-methoxyphenyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide
PubChem CID70636301
Molecular FormulaC27H39NO2
Molecular Weight409.61 g/mol
Exact Mass409.30
IUPAC Name(1R,4aR,4bS,10aR)-N-(3-methoxyphenyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide
SMILESCOc1cccc(NC(=O)[C@]2(C)CCC[C@@]3(C)[C@H]2CC=C2CC(C(C)C)CC[C@@H]23)c1
InChIInChI=1S/C27H39NO2/c1-18(2)19-10-12-23-20(16-19)11-13-24-26(23,3)14-7-15-27(24,4)25(29)28-21-8-6-9-22(17-21)30-5/h6,8-9,11,17-19,23-24H,7,10,12-16H2,1-5H3,(H,28,29)/t19?,23-,24+,26+,27+/m0/s1
InChIKeyBLRVDESURZYIJN-XAUBHMMNSA-N
XLogP6.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.61
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1R,4aR,4bS,10aR)-N-(3-methoxyphenyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide with MolForge

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Related Compounds

(1R,4aR,4bS,7R,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxylic acid
CID 94855962
(1R,4aR,4bS,10aR)-1,4a-dimethyl-7-propan-2-yl-N-prop-2-enyl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide
CID 70593704
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1-(2-methoxyphenyl)-N-(3-methoxyphenyl)cyclobutane-1-carboxamide
CID 110439026
1-amino-N-(3-methoxyphenyl)cyclopentane-1-carboxamide;hydrochloride
CID 119261882
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[1-(3-methoxyanilino)-1-oxopropan-2-yl] cyclopentanecarboxylate
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N-cyclopropyl-2-(3-methoxyanilino)propanamide
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Frequently Asked Questions

What is the IUPAC name of (1R,4aR,4bS,10aR)-N-(3-methoxyphenyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide?
The IUPAC name of (1R,4aR,4bS,10aR)-N-(3-methoxyphenyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide (CID 70636301) is (1R,4aR,4bS,10aR)-N-(3-methoxyphenyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide.
What is the SMILES notation for (1R,4aR,4bS,10aR)-N-(3-methoxyphenyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide?
The canonical SMILES for (1R,4aR,4bS,10aR)-N-(3-methoxyphenyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide is COc1cccc(NC(=O)[C@]2(C)CCC[C@@]3(C)[C@H]2CC=C2CC(C(C)C)CC[C@@H]23)c1.
What is the InChIKey of (1R,4aR,4bS,10aR)-N-(3-methoxyphenyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide?
The InChIKey is BLRVDESURZYIJN-XAUBHMMNSA-N. The full InChI is InChI=1S/C27H39NO2/c1-18(2)19-10-12-23-20(16-19)11-13-24-26(23,3)14-7-15-27(24,4)25(29)28-21-8-6-9-22(17-21)30-5/h6,8-9,11,17-19,23-24H,7,10,12-16H2,1-5H3,(H,28,29)/t19?,23-,24+,26+,27+/m0/s1.
What are the key properties of (1R,4aR,4bS,10aR)-N-(3-methoxyphenyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide?
(1R,4aR,4bS,10aR)-N-(3-methoxyphenyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide has a molecular weight of 409.61 g/mol, XLogP of 6.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4aR,4bS,10aR)-N-(3-methoxyphenyl)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,7,8,10,10a-decahydrophenanthrene-1-carboxamide is sourced from PubChem (CID 70636301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).