methyl (4aS)-6-anilino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

C24H29NO2 — CID 71666580

IUPACmethyl (4aS)-6-anilino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCOC(=O)C1(C)CCC[C@]2(C)c3cc(Nc4ccccc4)ccc3CCC12
InChIInChI=1S/C24H29NO2/c1-23-14-7-15-24(2,22(26)27-3)21(23)13-11-17-10-12-19(16-20(17)23)25-18-8-5-4-6-9-18/h4-6,8-10,12,16,21,25H,7,11,13-15H2,1-3H3/t21?,23-,24?/m1/s1
InChIKeyBMRNMYSSNSAQKW-SHSGKGFPSA-N
MW363.50 g/mol
LogP5.61
Rot. Bonds3

About methyl (4aS)-6-anilino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate

methyl (4aS)-6-anilino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (PubChem CID 71666580) has the molecular formula C24H29NO2 and a molecular weight of 363.50 g/mol. Its IUPAC name is methyl (4aS)-6-anilino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4aS)-6-anilino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
PubChem CID71666580
Molecular FormulaC24H29NO2
Molecular Weight363.50 g/mol
Exact Mass363.22
IUPAC Namemethyl (4aS)-6-anilino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
SMILESCOC(=O)C1(C)CCC[C@]2(C)c3cc(Nc4ccccc4)ccc3CCC12
InChIInChI=1S/C24H29NO2/c1-23-14-7-15-24(2,22(26)27-3)21(23)13-11-17-10-12-19(16-20(17)23)25-18-8-5-4-6-9-18/h4-6,8-10,12,16,21,25H,7,11,13-15H2,1-3H3/t21?,23-,24?/m1/s1
InChIKeyBMRNMYSSNSAQKW-SHSGKGFPSA-N
XLogP5.61
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.50
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (4aS)-6-anilino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate 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

methyl (1R,4aS,10aR)-6-anilino-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 11825655
methyl 6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 611699
(1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid;methyl (1S,4aS,10aR)-6-hydroxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 159358556
methyl 6-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 59937048
methyl (1S)-1,4a-dimethyl-6-phenylmethoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 175611597
methyl (1S,4aS)-1,4a-dimethyl-6-propan-2-yloxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 134183506
methyl (1S,4aS,10aR)-6-amino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate;2,2,2-trifluoroacetic acid
CID 160513157
methyl (1S,4aS,10aR)-6-butoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 164734944
methyl (1R,4aS)-7-acetyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 10958001
methyl (1S,4aS,10aR)-1,4a-dimethyl-6-prop-2-ynoxy-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 54763500
methyl (4aS)-1,4a-dimethyl-7-(quinolin-8-ylamino)-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 71666429
methyl (1S,4aS,10aR)-7-amino-6-methoxy-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate
CID 14658259

Frequently Asked Questions

What is the IUPAC name of methyl (4aS)-6-anilino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The IUPAC name of methyl (4aS)-6-anilino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate (CID 71666580) is methyl (4aS)-6-anilino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate.
What is the SMILES notation for methyl (4aS)-6-anilino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The canonical SMILES for methyl (4aS)-6-anilino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is COC(=O)C1(C)CCC[C@]2(C)c3cc(Nc4ccccc4)ccc3CCC12.
What is the InChIKey of methyl (4aS)-6-anilino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
The InChIKey is BMRNMYSSNSAQKW-SHSGKGFPSA-N. The full InChI is InChI=1S/C24H29NO2/c1-23-14-7-15-24(2,22(26)27-3)21(23)13-11-17-10-12-19(16-20(17)23)25-18-8-5-4-6-9-18/h4-6,8-10,12,16,21,25H,7,11,13-15H2,1-3H3/t21?,23-,24?/m1/s1.
What are the key properties of methyl (4aS)-6-anilino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate?
methyl (4aS)-6-anilino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate has a molecular weight of 363.50 g/mol, XLogP of 5.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS)-6-anilino-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 71666580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).