3-phenylpropyl 3-cyano-4-oxo-2-pyrrolidin-1-ylquinolizine-1-carboxylate

C24H23N3O3 — CID 14551519

IUPAC3-phenylpropyl 3-cyano-4-oxo-2-pyrrolidin-1-ylquinolizine-1-carboxylate
SMILESN#Cc1c(N2CCCC2)c(C(=O)OCCCc2ccccc2)c2ccccn2c1=O
InChIInChI=1S/C24H23N3O3/c25-17-19-22(26-13-6-7-14-26)21(20-12-4-5-15-27(20)23(19)28)24(29)30-16-8-11-18-9-2-1-3-10-18/h1-5,9-10,12,15H,6-8,11,13-14,16H2
InChIKeyJYOFFHWPPUWEAK-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.56
Rot. Bonds6

About 3-phenylpropyl 3-cyano-4-oxo-2-pyrrolidin-1-ylquinolizine-1-carboxylate

3-phenylpropyl 3-cyano-4-oxo-2-pyrrolidin-1-ylquinolizine-1-carboxylate (PubChem CID 14551519) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is 3-phenylpropyl 3-cyano-4-oxo-2-pyrrolidin-1-ylquinolizine-1-carboxylate.

Molecular Properties

Compound Name3-phenylpropyl 3-cyano-4-oxo-2-pyrrolidin-1-ylquinolizine-1-carboxylate
PubChem CID14551519
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name3-phenylpropyl 3-cyano-4-oxo-2-pyrrolidin-1-ylquinolizine-1-carboxylate
SMILESN#Cc1c(N2CCCC2)c(C(=O)OCCCc2ccccc2)c2ccccn2c1=O
InChIInChI=1S/C24H23N3O3/c25-17-19-22(26-13-6-7-14-26)21(20-12-4-5-15-27(20)23(19)28)24(29)30-16-8-11-18-9-2-1-3-10-18/h1-5,9-10,12,15H,6-8,11,13-14,16H2
InChIKeyJYOFFHWPPUWEAK-UHFFFAOYSA-N
XLogP3.56
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 3-phenylpropyl 3-cyano-4-oxo-2-pyrrolidin-1-ylquinolizine-1-carboxylate?
The IUPAC name of 3-phenylpropyl 3-cyano-4-oxo-2-pyrrolidin-1-ylquinolizine-1-carboxylate (CID 14551519) is 3-phenylpropyl 3-cyano-4-oxo-2-pyrrolidin-1-ylquinolizine-1-carboxylate.
What is the SMILES notation for 3-phenylpropyl 3-cyano-4-oxo-2-pyrrolidin-1-ylquinolizine-1-carboxylate?
The canonical SMILES for 3-phenylpropyl 3-cyano-4-oxo-2-pyrrolidin-1-ylquinolizine-1-carboxylate is N#Cc1c(N2CCCC2)c(C(=O)OCCCc2ccccc2)c2ccccn2c1=O.
What is the InChIKey of 3-phenylpropyl 3-cyano-4-oxo-2-pyrrolidin-1-ylquinolizine-1-carboxylate?
The InChIKey is JYOFFHWPPUWEAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3/c25-17-19-22(26-13-6-7-14-26)21(20-12-4-5-15-27(20)23(19)28)24(29)30-16-8-11-18-9-2-1-3-10-18/h1-5,9-10,12,15H,6-8,11,13-14,16H2.
What are the key properties of 3-phenylpropyl 3-cyano-4-oxo-2-pyrrolidin-1-ylquinolizine-1-carboxylate?
3-phenylpropyl 3-cyano-4-oxo-2-pyrrolidin-1-ylquinolizine-1-carboxylate has a molecular weight of 401.47 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 3-cyano-4-oxo-2-pyrrolidin-1-ylquinolizine-1-carboxylate is sourced from PubChem (CID 14551519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).