3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylamino]-1-(4-methylsulfanylphenyl)propan-1-one

C30H41NOS — CID 10095946

IUPAC3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylamino]-1-(4-methylsulfanylphenyl)propan-1-one
SMILESCSc1ccc(C(=O)CCNCC2(C)CCCC3(C)c4ccc(C(C)C)cc4CCC23)cc1
InChIInChI=1S/C30H41NOS/c1-21(2)23-9-13-26-24(19-23)10-14-28-29(3,16-6-17-30(26,28)4)20-31-18-15-27(32)22-7-11-25(33-5)12-8-22/h7-9,11-13,19,21,28,31H,6,10,14-18,20H2,1-5H3
InChIKeyVCTFPSQFNBMZCD-UHFFFAOYSA-N
MW463.73 g/mol
LogP7.40
Rot. Bonds8

About 3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylamino]-1-(4-methylsulfanylphenyl)propan-1-one

3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylamino]-1-(4-methylsulfanylphenyl)propan-1-one (PubChem CID 10095946) has the molecular formula C30H41NOS and a molecular weight of 463.73 g/mol. Its IUPAC name is 3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylamino]-1-(4-methylsulfanylphenyl)propan-1-one.

Molecular Properties

Compound Name3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylamino]-1-(4-methylsulfanylphenyl)propan-1-one
PubChem CID10095946
Molecular FormulaC30H41NOS
Molecular Weight463.73 g/mol
Exact Mass463.29
IUPAC Name3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylamino]-1-(4-methylsulfanylphenyl)propan-1-one
SMILESCSc1ccc(C(=O)CCNCC2(C)CCCC3(C)c4ccc(C(C)C)cc4CCC23)cc1
InChIInChI=1S/C30H41NOS/c1-21(2)23-9-13-26-24(19-23)10-14-28-29(3,16-6-17-30(26,28)4)20-31-18-15-27(32)22-7-11-25(33-5)12-8-22/h7-9,11-13,19,21,28,31H,6,10,14-18,20H2,1-5H3
InChIKeyVCTFPSQFNBMZCD-UHFFFAOYSA-N
XLogP7.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.73
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylamino]-1-(4-methylsulfanylphenyl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylamino]-1-(4-methylsulfanylphenyl)propan-1-one?
The IUPAC name of 3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylamino]-1-(4-methylsulfanylphenyl)propan-1-one (CID 10095946) is 3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylamino]-1-(4-methylsulfanylphenyl)propan-1-one.
What is the SMILES notation for 3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylamino]-1-(4-methylsulfanylphenyl)propan-1-one?
The canonical SMILES for 3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylamino]-1-(4-methylsulfanylphenyl)propan-1-one is CSc1ccc(C(=O)CCNCC2(C)CCCC3(C)c4ccc(C(C)C)cc4CCC23)cc1.
What is the InChIKey of 3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylamino]-1-(4-methylsulfanylphenyl)propan-1-one?
The InChIKey is VCTFPSQFNBMZCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41NOS/c1-21(2)23-9-13-26-24(19-23)10-14-28-29(3,16-6-17-30(26,28)4)20-31-18-15-27(32)22-7-11-25(33-5)12-8-22/h7-9,11-13,19,21,28,31H,6,10,14-18,20H2,1-5H3.
What are the key properties of 3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylamino]-1-(4-methylsulfanylphenyl)propan-1-one?
3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylamino]-1-(4-methylsulfanylphenyl)propan-1-one has a molecular weight of 463.73 g/mol, XLogP of 7.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methylamino]-1-(4-methylsulfanylphenyl)propan-1-one is sourced from PubChem (CID 10095946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).