9-cyclopropyl-7-ethyl-N,7-dimethyl-8-(2-methylcyclopropyl)-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-imine

C25H39N — CID 70995837

IUPAC9-cyclopropyl-7-ethyl-N,7-dimethyl-8-(2-methylcyclopropyl)-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-imine
SMILESCCC1(C)CCC2C3CC/C(=N\C)C=C3CC(C3CC3)C2C1C1CC1C
InChIInChI=1S/C25H39N/c1-5-25(3)11-10-20-19-9-8-18(26-4)13-17(19)14-22(16-6-7-16)23(20)24(25)21-12-15(21)2/h13,15-16,19-24H,5-12,14H2,1-4H3/b26-18+
InChIKeyAHOOKPKFAFMDBM-NLRVBDNBSA-N
MW353.59 g/mol
LogP6.54
Rot. Bonds3

About 9-cyclopropyl-7-ethyl-N,7-dimethyl-8-(2-methylcyclopropyl)-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-imine

9-cyclopropyl-7-ethyl-N,7-dimethyl-8-(2-methylcyclopropyl)-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-imine (PubChem CID 70995837) has the molecular formula C25H39N and a molecular weight of 353.59 g/mol. Its IUPAC name is 9-cyclopropyl-7-ethyl-N,7-dimethyl-8-(2-methylcyclopropyl)-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-imine.

Molecular Properties

Compound Name9-cyclopropyl-7-ethyl-N,7-dimethyl-8-(2-methylcyclopropyl)-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-imine
PubChem CID70995837
Molecular FormulaC25H39N
Molecular Weight353.59 g/mol
Exact Mass353.31
IUPAC Name9-cyclopropyl-7-ethyl-N,7-dimethyl-8-(2-methylcyclopropyl)-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-imine
SMILESCCC1(C)CCC2C3CC/C(=N\C)C=C3CC(C3CC3)C2C1C1CC1C
InChIInChI=1S/C25H39N/c1-5-25(3)11-10-20-19-9-8-18(26-4)13-17(19)14-22(16-6-7-16)23(20)24(25)21-12-15(21)2/h13,15-16,19-24H,5-12,14H2,1-4H3/b26-18+
InChIKeyAHOOKPKFAFMDBM-NLRVBDNBSA-N
XLogP6.54
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.59
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-cyclopropyl-7-ethyl-N,7-dimethyl-8-(2-methylcyclopropyl)-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-imine?
The IUPAC name of 9-cyclopropyl-7-ethyl-N,7-dimethyl-8-(2-methylcyclopropyl)-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-imine (CID 70995837) is 9-cyclopropyl-7-ethyl-N,7-dimethyl-8-(2-methylcyclopropyl)-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-imine.
What is the SMILES notation for 9-cyclopropyl-7-ethyl-N,7-dimethyl-8-(2-methylcyclopropyl)-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-imine?
The canonical SMILES for 9-cyclopropyl-7-ethyl-N,7-dimethyl-8-(2-methylcyclopropyl)-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-imine is CCC1(C)CCC2C3CC/C(=N\C)C=C3CC(C3CC3)C2C1C1CC1C.
What is the InChIKey of 9-cyclopropyl-7-ethyl-N,7-dimethyl-8-(2-methylcyclopropyl)-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-imine?
The InChIKey is AHOOKPKFAFMDBM-NLRVBDNBSA-N. The full InChI is InChI=1S/C25H39N/c1-5-25(3)11-10-20-19-9-8-18(26-4)13-17(19)14-22(16-6-7-16)23(20)24(25)21-12-15(21)2/h13,15-16,19-24H,5-12,14H2,1-4H3/b26-18+.
What are the key properties of 9-cyclopropyl-7-ethyl-N,7-dimethyl-8-(2-methylcyclopropyl)-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-imine?
9-cyclopropyl-7-ethyl-N,7-dimethyl-8-(2-methylcyclopropyl)-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-imine has a molecular weight of 353.59 g/mol, XLogP of 6.54, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopropyl-7-ethyl-N,7-dimethyl-8-(2-methylcyclopropyl)-3,4,4a,4b,5,6,8,8a,9,10-decahydrophenanthren-2-imine is sourced from PubChem (CID 70995837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).