3-phenylpropyl 3-cyano-4-oxo-2-(2-pyrrolidin-1-ylethylamino)quinolizine-1-carboxylate

C26H28N4O3 — CID 14551504

IUPAC3-phenylpropyl 3-cyano-4-oxo-2-(2-pyrrolidin-1-ylethylamino)quinolizine-1-carboxylate
SMILESN#Cc1c(NCCN2CCCC2)c(C(=O)OCCCc2ccccc2)c2ccccn2c1=O
InChIInChI=1S/C26H28N4O3/c27-19-21-24(28-13-17-29-14-6-7-15-29)23(22-12-4-5-16-30(22)25(21)31)26(32)33-18-8-11-20-9-2-1-3-10-20/h1-5,9-10,12,16,28H,6-8,11,13-15,17-18H2
InChIKeyRDAHZCCJRZMTLO-UHFFFAOYSA-N
MW444.54 g/mol
LogP3.47
Rot. Bonds9

About 3-phenylpropyl 3-cyano-4-oxo-2-(2-pyrrolidin-1-ylethylamino)quinolizine-1-carboxylate

3-phenylpropyl 3-cyano-4-oxo-2-(2-pyrrolidin-1-ylethylamino)quinolizine-1-carboxylate (PubChem CID 14551504) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 3-phenylpropyl 3-cyano-4-oxo-2-(2-pyrrolidin-1-ylethylamino)quinolizine-1-carboxylate.

Molecular Properties

Compound Name3-phenylpropyl 3-cyano-4-oxo-2-(2-pyrrolidin-1-ylethylamino)quinolizine-1-carboxylate
PubChem CID14551504
Molecular FormulaC26H28N4O3
Molecular Weight444.54 g/mol
Exact Mass444.22
IUPAC Name3-phenylpropyl 3-cyano-4-oxo-2-(2-pyrrolidin-1-ylethylamino)quinolizine-1-carboxylate
SMILESN#Cc1c(NCCN2CCCC2)c(C(=O)OCCCc2ccccc2)c2ccccn2c1=O
InChIInChI=1S/C26H28N4O3/c27-19-21-24(28-13-17-29-14-6-7-15-29)23(22-12-4-5-16-30(22)25(21)31)26(32)33-18-8-11-20-9-2-1-3-10-20/h1-5,9-10,12,16,28H,6-8,11,13-15,17-18H2
InChIKeyRDAHZCCJRZMTLO-UHFFFAOYSA-N
XLogP3.47
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-pyrrolidin-1-ylethylamino)quinolizine-1-carboxylate?
The IUPAC name of 3-phenylpropyl 3-cyano-4-oxo-2-(2-pyrrolidin-1-ylethylamino)quinolizine-1-carboxylate (CID 14551504) is 3-phenylpropyl 3-cyano-4-oxo-2-(2-pyrrolidin-1-ylethylamino)quinolizine-1-carboxylate.
What is the SMILES notation for 3-phenylpropyl 3-cyano-4-oxo-2-(2-pyrrolidin-1-ylethylamino)quinolizine-1-carboxylate?
The canonical SMILES for 3-phenylpropyl 3-cyano-4-oxo-2-(2-pyrrolidin-1-ylethylamino)quinolizine-1-carboxylate is N#Cc1c(NCCN2CCCC2)c(C(=O)OCCCc2ccccc2)c2ccccn2c1=O.
What is the InChIKey of 3-phenylpropyl 3-cyano-4-oxo-2-(2-pyrrolidin-1-ylethylamino)quinolizine-1-carboxylate?
The InChIKey is RDAHZCCJRZMTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O3/c27-19-21-24(28-13-17-29-14-6-7-15-29)23(22-12-4-5-16-30(22)25(21)31)26(32)33-18-8-11-20-9-2-1-3-10-20/h1-5,9-10,12,16,28H,6-8,11,13-15,17-18H2.
What are the key properties of 3-phenylpropyl 3-cyano-4-oxo-2-(2-pyrrolidin-1-ylethylamino)quinolizine-1-carboxylate?
3-phenylpropyl 3-cyano-4-oxo-2-(2-pyrrolidin-1-ylethylamino)quinolizine-1-carboxylate has a molecular weight of 444.54 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 3-cyano-4-oxo-2-(2-pyrrolidin-1-ylethylamino)quinolizine-1-carboxylate is sourced from PubChem (CID 14551504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).