(3E)-N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-methoxyimino-3-(4-methylsulfanylphenyl)propan-1-amine

C31H44N2OS — CID 10074408

IUPAC(3E)-N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-methoxyimino-3-(4-methylsulfanylphenyl)propan-1-amine
SMILESCO/N=C(\CCNCC1(C)CCCC2(C)c3ccc(C(C)C)cc3CCC12)c1ccc(SC)cc1
InChIInChI=1S/C31H44N2OS/c1-22(2)24-10-14-27-25(20-24)11-15-29-30(3,17-7-18-31(27,29)4)21-32-19-16-28(33-34-5)23-8-12-26(35-6)13-9-23/h8-10,12-14,20,22,29,32H,7,11,15-19,21H2,1-6H3/b33-28+
InChIKeyJIFUDSCZSQZYHI-PJJLUWSFSA-N
MW492.77 g/mol
LogP7.57
Rot. Bonds9

About (3E)-N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-methoxyimino-3-(4-methylsulfanylphenyl)propan-1-amine

(3E)-N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-methoxyimino-3-(4-methylsulfanylphenyl)propan-1-amine (PubChem CID 10074408) has the molecular formula C31H44N2OS and a molecular weight of 492.77 g/mol. Its IUPAC name is (3E)-N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-methoxyimino-3-(4-methylsulfanylphenyl)propan-1-amine.

Molecular Properties

Compound Name(3E)-N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-methoxyimino-3-(4-methylsulfanylphenyl)propan-1-amine
PubChem CID10074408
Molecular FormulaC31H44N2OS
Molecular Weight492.77 g/mol
Exact Mass492.32
IUPAC Name(3E)-N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-methoxyimino-3-(4-methylsulfanylphenyl)propan-1-amine
SMILESCO/N=C(\CCNCC1(C)CCCC2(C)c3ccc(C(C)C)cc3CCC12)c1ccc(SC)cc1
InChIInChI=1S/C31H44N2OS/c1-22(2)24-10-14-27-25(20-24)11-15-29-30(3,17-7-18-31(27,29)4)21-32-19-16-28(33-34-5)23-8-12-26(35-6)13-9-23/h8-10,12-14,20,22,29,32H,7,11,15-19,21H2,1-6H3/b33-28+
InChIKeyJIFUDSCZSQZYHI-PJJLUWSFSA-N
XLogP7.57
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.77
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-methoxyimino-3-(4-methylsulfanylphenyl)propan-1-amine?
The IUPAC name of (3E)-N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-methoxyimino-3-(4-methylsulfanylphenyl)propan-1-amine (CID 10074408) is (3E)-N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-methoxyimino-3-(4-methylsulfanylphenyl)propan-1-amine.
What is the SMILES notation for (3E)-N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-methoxyimino-3-(4-methylsulfanylphenyl)propan-1-amine?
The canonical SMILES for (3E)-N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-methoxyimino-3-(4-methylsulfanylphenyl)propan-1-amine is CO/N=C(\CCNCC1(C)CCCC2(C)c3ccc(C(C)C)cc3CCC12)c1ccc(SC)cc1.
What is the InChIKey of (3E)-N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-methoxyimino-3-(4-methylsulfanylphenyl)propan-1-amine?
The InChIKey is JIFUDSCZSQZYHI-PJJLUWSFSA-N. The full InChI is InChI=1S/C31H44N2OS/c1-22(2)24-10-14-27-25(20-24)11-15-29-30(3,17-7-18-31(27,29)4)21-32-19-16-28(33-34-5)23-8-12-26(35-6)13-9-23/h8-10,12-14,20,22,29,32H,7,11,15-19,21H2,1-6H3/b33-28+.
What are the key properties of (3E)-N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-methoxyimino-3-(4-methylsulfanylphenyl)propan-1-amine?
(3E)-N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-methoxyimino-3-(4-methylsulfanylphenyl)propan-1-amine has a molecular weight of 492.77 g/mol, XLogP of 7.57, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-3-methoxyimino-3-(4-methylsulfanylphenyl)propan-1-amine is sourced from PubChem (CID 10074408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).