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

C27H30N4O3 — CID 14551506

IUPAC3-phenylpropyl 3-cyano-4-oxo-2-(2-piperidin-1-ylethylamino)quinolizine-1-carboxylate
SMILESN#Cc1c(NCCN2CCCCC2)c(C(=O)OCCCc2ccccc2)c2ccccn2c1=O
InChIInChI=1S/C27H30N4O3/c28-20-22-25(29-14-18-30-15-6-2-7-16-30)24(23-13-5-8-17-31(23)26(22)32)27(33)34-19-9-12-21-10-3-1-4-11-21/h1,3-5,8,10-11,13,17,29H,2,6-7,9,12,14-16,18-19H2
InChIKeyJNDVFKZAJFJWJB-UHFFFAOYSA-N
MW458.56 g/mol
LogP3.86
Rot. Bonds9

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

3-phenylpropyl 3-cyano-4-oxo-2-(2-piperidin-1-ylethylamino)quinolizine-1-carboxylate (PubChem CID 14551506) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 3-phenylpropyl 3-cyano-4-oxo-2-(2-piperidin-1-ylethylamino)quinolizine-1-carboxylate.

Molecular Properties

Compound Name3-phenylpropyl 3-cyano-4-oxo-2-(2-piperidin-1-ylethylamino)quinolizine-1-carboxylate
PubChem CID14551506
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name3-phenylpropyl 3-cyano-4-oxo-2-(2-piperidin-1-ylethylamino)quinolizine-1-carboxylate
SMILESN#Cc1c(NCCN2CCCCC2)c(C(=O)OCCCc2ccccc2)c2ccccn2c1=O
InChIInChI=1S/C27H30N4O3/c28-20-22-25(29-14-18-30-15-6-2-7-16-30)24(23-13-5-8-17-31(23)26(22)32)27(33)34-19-9-12-21-10-3-1-4-11-21/h1,3-5,8,10-11,13,17,29H,2,6-7,9,12,14-16,18-19H2
InChIKeyJNDVFKZAJFJWJB-UHFFFAOYSA-N
XLogP3.86
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.86
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-piperidin-1-ylethylamino)quinolizine-1-carboxylate?
The IUPAC name of 3-phenylpropyl 3-cyano-4-oxo-2-(2-piperidin-1-ylethylamino)quinolizine-1-carboxylate (CID 14551506) is 3-phenylpropyl 3-cyano-4-oxo-2-(2-piperidin-1-ylethylamino)quinolizine-1-carboxylate.
What is the SMILES notation for 3-phenylpropyl 3-cyano-4-oxo-2-(2-piperidin-1-ylethylamino)quinolizine-1-carboxylate?
The canonical SMILES for 3-phenylpropyl 3-cyano-4-oxo-2-(2-piperidin-1-ylethylamino)quinolizine-1-carboxylate is N#Cc1c(NCCN2CCCCC2)c(C(=O)OCCCc2ccccc2)c2ccccn2c1=O.
What is the InChIKey of 3-phenylpropyl 3-cyano-4-oxo-2-(2-piperidin-1-ylethylamino)quinolizine-1-carboxylate?
The InChIKey is JNDVFKZAJFJWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O3/c28-20-22-25(29-14-18-30-15-6-2-7-16-30)24(23-13-5-8-17-31(23)26(22)32)27(33)34-19-9-12-21-10-3-1-4-11-21/h1,3-5,8,10-11,13,17,29H,2,6-7,9,12,14-16,18-19H2.
What are the key properties of 3-phenylpropyl 3-cyano-4-oxo-2-(2-piperidin-1-ylethylamino)quinolizine-1-carboxylate?
3-phenylpropyl 3-cyano-4-oxo-2-(2-piperidin-1-ylethylamino)quinolizine-1-carboxylate has a molecular weight of 458.56 g/mol, XLogP of 3.86, 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-piperidin-1-ylethylamino)quinolizine-1-carboxylate is sourced from PubChem (CID 14551506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).