(13,17-dimethyl-2,3,4,7,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-8-yl)methanimine

C20H31N — CID 123356375

IUPAC(13,17-dimethyl-2,3,4,7,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-8-yl)methanimine
SMILES[H]/N=C/C12CC=C3CCCCC3C1CCC1(C)C(C)CCC12
InChIInChI=1S/C20H31N/c1-14-7-8-18-19(14,2)11-10-17-16-6-4-3-5-15(16)9-12-20(17,18)13-21/h9,13-14,16-18,21H,3-8,10-12H2,1-2H3/b21-13+
InChIKeyAGCDNBQXWIQNOD-FYJGNVAPSA-N
MW285.48 g/mol
LogP5.61
Rot. Bonds1

About (13,17-dimethyl-2,3,4,7,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-8-yl)methanimine

(13,17-dimethyl-2,3,4,7,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-8-yl)methanimine (PubChem CID 123356375) has the molecular formula C20H31N and a molecular weight of 285.48 g/mol. Its IUPAC name is (13,17-dimethyl-2,3,4,7,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-8-yl)methanimine.

Molecular Properties

Compound Name(13,17-dimethyl-2,3,4,7,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-8-yl)methanimine
PubChem CID123356375
Molecular FormulaC20H31N
Molecular Weight285.48 g/mol
Exact Mass285.25
IUPAC Name(13,17-dimethyl-2,3,4,7,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-8-yl)methanimine
SMILES[H]/N=C/C12CC=C3CCCCC3C1CCC1(C)C(C)CCC12
InChIInChI=1S/C20H31N/c1-14-7-8-18-19(14,2)11-10-17-16-6-4-3-5-15(16)9-12-20(17,18)13-21/h9,13-14,16-18,21H,3-8,10-12H2,1-2H3/b21-13+
InChIKeyAGCDNBQXWIQNOD-FYJGNVAPSA-N
XLogP5.61
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.48
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (13,17-dimethyl-2,3,4,7,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-8-yl)methanimine?
The IUPAC name of (13,17-dimethyl-2,3,4,7,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-8-yl)methanimine (CID 123356375) is (13,17-dimethyl-2,3,4,7,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-8-yl)methanimine.
What is the SMILES notation for (13,17-dimethyl-2,3,4,7,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-8-yl)methanimine?
The canonical SMILES for (13,17-dimethyl-2,3,4,7,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-8-yl)methanimine is [H]/N=C/C12CC=C3CCCCC3C1CCC1(C)C(C)CCC12.
What is the InChIKey of (13,17-dimethyl-2,3,4,7,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-8-yl)methanimine?
The InChIKey is AGCDNBQXWIQNOD-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H31N/c1-14-7-8-18-19(14,2)11-10-17-16-6-4-3-5-15(16)9-12-20(17,18)13-21/h9,13-14,16-18,21H,3-8,10-12H2,1-2H3/b21-13+.
What are the key properties of (13,17-dimethyl-2,3,4,7,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-8-yl)methanimine?
(13,17-dimethyl-2,3,4,7,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-8-yl)methanimine has a molecular weight of 285.48 g/mol, XLogP of 5.61, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (13,17-dimethyl-2,3,4,7,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-8-yl)methanimine is sourced from PubChem (CID 123356375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).