2-oxo-1-(5-phenylpentyl)-5-propan-2-ylcyclohepta[b]pyrrole-3-carbonitrile

C24H26N2O — CID 15078674

IUPAC2-oxo-1-(5-phenylpentyl)-5-propan-2-ylcyclohepta[b]pyrrole-3-carbonitrile
SMILESCC(C)c1cccc2n(CCCCCc3ccccc3)c(=O)c(C#N)c-2c1
InChIInChI=1S/C24H26N2O/c1-18(2)20-13-9-14-23-21(16-20)22(17-25)24(27)26(23)15-8-4-7-12-19-10-5-3-6-11-19/h3,5-6,9-11,13-14,16,18H,4,7-8,12,15H2,1-2H3
InChIKeyYLMGZCDVDTULPG-UHFFFAOYSA-N
MW358.49 g/mol
LogP5.36
Rot. Bonds7

About 2-oxo-1-(5-phenylpentyl)-5-propan-2-ylcyclohepta[b]pyrrole-3-carbonitrile

2-oxo-1-(5-phenylpentyl)-5-propan-2-ylcyclohepta[b]pyrrole-3-carbonitrile (PubChem CID 15078674) has the molecular formula C24H26N2O and a molecular weight of 358.49 g/mol. Its IUPAC name is 2-oxo-1-(5-phenylpentyl)-5-propan-2-ylcyclohepta[b]pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-oxo-1-(5-phenylpentyl)-5-propan-2-ylcyclohepta[b]pyrrole-3-carbonitrile
PubChem CID15078674
Molecular FormulaC24H26N2O
Molecular Weight358.49 g/mol
Exact Mass358.20
IUPAC Name2-oxo-1-(5-phenylpentyl)-5-propan-2-ylcyclohepta[b]pyrrole-3-carbonitrile
SMILESCC(C)c1cccc2n(CCCCCc3ccccc3)c(=O)c(C#N)c-2c1
InChIInChI=1S/C24H26N2O/c1-18(2)20-13-9-14-23-21(16-20)22(17-25)24(27)26(23)15-8-4-7-12-19-10-5-3-6-11-19/h3,5-6,9-11,13-14,16,18H,4,7-8,12,15H2,1-2H3
InChIKeyYLMGZCDVDTULPG-UHFFFAOYSA-N
XLogP5.36
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.49
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-1-(5-phenylpentyl)-5-propan-2-ylcyclohepta[b]pyrrole-3-carbonitrile?
The IUPAC name of 2-oxo-1-(5-phenylpentyl)-5-propan-2-ylcyclohepta[b]pyrrole-3-carbonitrile (CID 15078674) is 2-oxo-1-(5-phenylpentyl)-5-propan-2-ylcyclohepta[b]pyrrole-3-carbonitrile.
What is the SMILES notation for 2-oxo-1-(5-phenylpentyl)-5-propan-2-ylcyclohepta[b]pyrrole-3-carbonitrile?
The canonical SMILES for 2-oxo-1-(5-phenylpentyl)-5-propan-2-ylcyclohepta[b]pyrrole-3-carbonitrile is CC(C)c1cccc2n(CCCCCc3ccccc3)c(=O)c(C#N)c-2c1.
What is the InChIKey of 2-oxo-1-(5-phenylpentyl)-5-propan-2-ylcyclohepta[b]pyrrole-3-carbonitrile?
The InChIKey is YLMGZCDVDTULPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O/c1-18(2)20-13-9-14-23-21(16-20)22(17-25)24(27)26(23)15-8-4-7-12-19-10-5-3-6-11-19/h3,5-6,9-11,13-14,16,18H,4,7-8,12,15H2,1-2H3.
What are the key properties of 2-oxo-1-(5-phenylpentyl)-5-propan-2-ylcyclohepta[b]pyrrole-3-carbonitrile?
2-oxo-1-(5-phenylpentyl)-5-propan-2-ylcyclohepta[b]pyrrole-3-carbonitrile has a molecular weight of 358.49 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-(5-phenylpentyl)-5-propan-2-ylcyclohepta[b]pyrrole-3-carbonitrile is sourced from PubChem (CID 15078674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).