4-[2-(10-methyl-3-methylidene-2,6,7,8,12,13,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)cyclopropen-1-yl]pent-4-en-1-imine

C27H35N — CID 157026748

IUPAC4-[2-(10-methyl-3-methylidene-2,6,7,8,12,13,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)cyclopropen-1-yl]pent-4-en-1-imine
SMILES[H]/N=C/CCC(=C)C1=C(C2CCC3C4CCC5=CC(=C)CCC5(C)C4=CCC23)C1
InChIInChI=1S/C27H35N/c1-17-12-13-27(3)19(15-17)6-7-23-21-8-9-22(20(21)10-11-26(23)27)25-16-24(25)18(2)5-4-14-28/h11,14-15,20-23,28H,1-2,4-10,12-13,16H2,3H3/b28-14+
InChIKeyUGQJVGGSPPHKHW-CCVNUDIWSA-N
MW373.58 g/mol
LogP7.34
Rot. Bonds5

About 4-[2-(10-methyl-3-methylidene-2,6,7,8,12,13,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)cyclopropen-1-yl]pent-4-en-1-imine

4-[2-(10-methyl-3-methylidene-2,6,7,8,12,13,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)cyclopropen-1-yl]pent-4-en-1-imine (PubChem CID 157026748) has the molecular formula C27H35N and a molecular weight of 373.58 g/mol. Its IUPAC name is 4-[2-(10-methyl-3-methylidene-2,6,7,8,12,13,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)cyclopropen-1-yl]pent-4-en-1-imine.

Molecular Properties

Compound Name4-[2-(10-methyl-3-methylidene-2,6,7,8,12,13,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)cyclopropen-1-yl]pent-4-en-1-imine
PubChem CID157026748
Molecular FormulaC27H35N
Molecular Weight373.58 g/mol
Exact Mass373.28
IUPAC Name4-[2-(10-methyl-3-methylidene-2,6,7,8,12,13,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)cyclopropen-1-yl]pent-4-en-1-imine
SMILES[H]/N=C/CCC(=C)C1=C(C2CCC3C4CCC5=CC(=C)CCC5(C)C4=CCC23)C1
InChIInChI=1S/C27H35N/c1-17-12-13-27(3)19(15-17)6-7-23-21-8-9-22(20(21)10-11-26(23)27)25-16-24(25)18(2)5-4-14-28/h11,14-15,20-23,28H,1-2,4-10,12-13,16H2,3H3/b28-14+
InChIKeyUGQJVGGSPPHKHW-CCVNUDIWSA-N
XLogP7.34
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.58
LogP ≤ 57.34
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 4-[2-(10-methyl-3-methylidene-2,6,7,8,12,13,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)cyclopropen-1-yl]pent-4-en-1-imine?
The IUPAC name of 4-[2-(10-methyl-3-methylidene-2,6,7,8,12,13,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)cyclopropen-1-yl]pent-4-en-1-imine (CID 157026748) is 4-[2-(10-methyl-3-methylidene-2,6,7,8,12,13,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)cyclopropen-1-yl]pent-4-en-1-imine.
What is the SMILES notation for 4-[2-(10-methyl-3-methylidene-2,6,7,8,12,13,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)cyclopropen-1-yl]pent-4-en-1-imine?
The canonical SMILES for 4-[2-(10-methyl-3-methylidene-2,6,7,8,12,13,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)cyclopropen-1-yl]pent-4-en-1-imine is [H]/N=C/CCC(=C)C1=C(C2CCC3C4CCC5=CC(=C)CCC5(C)C4=CCC23)C1.
What is the InChIKey of 4-[2-(10-methyl-3-methylidene-2,6,7,8,12,13,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)cyclopropen-1-yl]pent-4-en-1-imine?
The InChIKey is UGQJVGGSPPHKHW-CCVNUDIWSA-N. The full InChI is InChI=1S/C27H35N/c1-17-12-13-27(3)19(15-17)6-7-23-21-8-9-22(20(21)10-11-26(23)27)25-16-24(25)18(2)5-4-14-28/h11,14-15,20-23,28H,1-2,4-10,12-13,16H2,3H3/b28-14+.
What are the key properties of 4-[2-(10-methyl-3-methylidene-2,6,7,8,12,13,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)cyclopropen-1-yl]pent-4-en-1-imine?
4-[2-(10-methyl-3-methylidene-2,6,7,8,12,13,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)cyclopropen-1-yl]pent-4-en-1-imine has a molecular weight of 373.58 g/mol, XLogP of 7.34, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(10-methyl-3-methylidene-2,6,7,8,12,13,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)cyclopropen-1-yl]pent-4-en-1-imine is sourced from PubChem (CID 157026748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).