N-[2-(10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-1,3-dienyl]methanimine

C25H33N — CID 123515115

IUPACN-[2-(10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-1,3-dienyl]methanimine
SMILESC=NC=C(C=CC)C1=CCC2C3CC=C4C=CCCC4(C)C3CCC12C
InChIInChI=1S/C25H33N/c1-5-8-18(17-26-4)21-12-13-22-20-11-10-19-9-6-7-15-24(19,2)23(20)14-16-25(21,22)3/h5-6,8-10,12,17,20,22-23H,4,7,11,13-16H2,1-3H3
InChIKeyMCRNJKVYBCRLDR-UHFFFAOYSA-N
MW347.55 g/mol
LogP6.81
Rot. Bonds3

About N-[2-(10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-1,3-dienyl]methanimine

N-[2-(10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-1,3-dienyl]methanimine (PubChem CID 123515115) has the molecular formula C25H33N and a molecular weight of 347.55 g/mol. Its IUPAC name is N-[2-(10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[2-(10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-1,3-dienyl]methanimine
PubChem CID123515115
Molecular FormulaC25H33N
Molecular Weight347.55 g/mol
Exact Mass347.26
IUPAC NameN-[2-(10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-1,3-dienyl]methanimine
SMILESC=NC=C(C=CC)C1=CCC2C3CC=C4C=CCCC4(C)C3CCC12C
InChIInChI=1S/C25H33N/c1-5-8-18(17-26-4)21-12-13-22-20-11-10-19-9-6-7-15-24(19,2)23(20)14-16-25(21,22)3/h5-6,8-10,12,17,20,22-23H,4,7,11,13-16H2,1-3H3
InChIKeyMCRNJKVYBCRLDR-UHFFFAOYSA-N
XLogP6.81
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.55
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-1,3-dienyl]methanimine?
The IUPAC name of N-[2-(10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-1,3-dienyl]methanimine (CID 123515115) is N-[2-(10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[2-(10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-1,3-dienyl]methanimine?
The canonical SMILES for N-[2-(10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-1,3-dienyl]methanimine is C=NC=C(C=CC)C1=CCC2C3CC=C4C=CCCC4(C)C3CCC12C.
What is the InChIKey of N-[2-(10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-1,3-dienyl]methanimine?
The InChIKey is MCRNJKVYBCRLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N/c1-5-8-18(17-26-4)21-12-13-22-20-11-10-19-9-6-7-15-24(19,2)23(20)14-16-25(21,22)3/h5-6,8-10,12,17,20,22-23H,4,7,11,13-16H2,1-3H3.
What are the key properties of N-[2-(10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-1,3-dienyl]methanimine?
N-[2-(10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-1,3-dienyl]methanimine has a molecular weight of 347.55 g/mol, XLogP of 6.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(10,13-dimethyl-2,7,8,9,11,12,14,15-octahydro-1H-cyclopenta[a]phenanthren-17-yl)penta-1,3-dienyl]methanimine is sourced from PubChem (CID 123515115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).