N-methyl-1-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine

C23H35N — CID 126543493

IUPACN-methyl-1-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine
SMILESC/N=C(\C)C1=CCC2C3CC=C4CC(C)CCC4(C)C3CCC12C
InChIInChI=1S/C23H35N/c1-15-10-12-22(3)17(14-15)6-7-18-20-9-8-19(16(2)24-5)23(20,4)13-11-21(18)22/h6,8,15,18,20-21H,7,9-14H2,1-5H3/b24-16+
InChIKeyOFQYBAKHLJVNNB-LFVJCYFKSA-N
MW325.54 g/mol
LogP6.21
Rot. Bonds1

About N-methyl-1-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine

N-methyl-1-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine (PubChem CID 126543493) has the molecular formula C23H35N and a molecular weight of 325.54 g/mol. Its IUPAC name is N-methyl-1-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine.

Molecular Properties

Compound NameN-methyl-1-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine
PubChem CID126543493
Molecular FormulaC23H35N
Molecular Weight325.54 g/mol
Exact Mass325.28
IUPAC NameN-methyl-1-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine
SMILESC/N=C(\C)C1=CCC2C3CC=C4CC(C)CCC4(C)C3CCC12C
InChIInChI=1S/C23H35N/c1-15-10-12-22(3)17(14-15)6-7-18-20-9-8-19(16(2)24-5)23(20,4)13-11-21(18)22/h6,8,15,18,20-21H,7,9-14H2,1-5H3/b24-16+
InChIKeyOFQYBAKHLJVNNB-LFVJCYFKSA-N
XLogP6.21
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.54
LogP ≤ 56.21
H-Bond Donors ≤ 50
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 N-methyl-1-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine?
The IUPAC name of N-methyl-1-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine (CID 126543493) is N-methyl-1-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine.
What is the SMILES notation for N-methyl-1-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine?
The canonical SMILES for N-methyl-1-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine is C/N=C(\C)C1=CCC2C3CC=C4CC(C)CCC4(C)C3CCC12C.
What is the InChIKey of N-methyl-1-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine?
The InChIKey is OFQYBAKHLJVNNB-LFVJCYFKSA-N. The full InChI is InChI=1S/C23H35N/c1-15-10-12-22(3)17(14-15)6-7-18-20-9-8-19(16(2)24-5)23(20,4)13-11-21(18)22/h6,8,15,18,20-21H,7,9-14H2,1-5H3/b24-16+.
What are the key properties of N-methyl-1-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine?
N-methyl-1-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine has a molecular weight of 325.54 g/mol, XLogP of 6.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(3,10,13-trimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethanimine is sourced from PubChem (CID 126543493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).