3-phenylpropyl 2-(4-benzylpiperidin-1-yl)-3-cyano-4-oxoquinolizine-1-carboxylate

C32H31N3O3 — CID 14551522

IUPAC3-phenylpropyl 2-(4-benzylpiperidin-1-yl)-3-cyano-4-oxoquinolizine-1-carboxylate
SMILESN#Cc1c(N2CCC(Cc3ccccc3)CC2)c(C(=O)OCCCc2ccccc2)c2ccccn2c1=O
InChIInChI=1S/C32H31N3O3/c33-23-27-30(34-19-16-26(17-20-34)22-25-12-5-2-6-13-25)29(28-15-7-8-18-35(28)31(27)36)32(37)38-21-9-14-24-10-3-1-4-11-24/h1-8,10-13,15,18,26H,9,14,16-17,19-22H2
InChIKeySSQKNEFYBSIAJF-UHFFFAOYSA-N
MW505.62 g/mol
LogP5.42
Rot. Bonds8

About 3-phenylpropyl 2-(4-benzylpiperidin-1-yl)-3-cyano-4-oxoquinolizine-1-carboxylate

3-phenylpropyl 2-(4-benzylpiperidin-1-yl)-3-cyano-4-oxoquinolizine-1-carboxylate (PubChem CID 14551522) has the molecular formula C32H31N3O3 and a molecular weight of 505.62 g/mol. Its IUPAC name is 3-phenylpropyl 2-(4-benzylpiperidin-1-yl)-3-cyano-4-oxoquinolizine-1-carboxylate.

Molecular Properties

Compound Name3-phenylpropyl 2-(4-benzylpiperidin-1-yl)-3-cyano-4-oxoquinolizine-1-carboxylate
PubChem CID14551522
Molecular FormulaC32H31N3O3
Molecular Weight505.62 g/mol
Exact Mass505.24
IUPAC Name3-phenylpropyl 2-(4-benzylpiperidin-1-yl)-3-cyano-4-oxoquinolizine-1-carboxylate
SMILESN#Cc1c(N2CCC(Cc3ccccc3)CC2)c(C(=O)OCCCc2ccccc2)c2ccccn2c1=O
InChIInChI=1S/C32H31N3O3/c33-23-27-30(34-19-16-26(17-20-34)22-25-12-5-2-6-13-25)29(28-15-7-8-18-35(28)31(27)36)32(37)38-21-9-14-24-10-3-1-4-11-24/h1-8,10-13,15,18,26H,9,14,16-17,19-22H2
InChIKeySSQKNEFYBSIAJF-UHFFFAOYSA-N
XLogP5.42
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 55.42
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 2-(4-benzylpiperidin-1-yl)-3-cyano-4-oxoquinolizine-1-carboxylate?
The IUPAC name of 3-phenylpropyl 2-(4-benzylpiperidin-1-yl)-3-cyano-4-oxoquinolizine-1-carboxylate (CID 14551522) is 3-phenylpropyl 2-(4-benzylpiperidin-1-yl)-3-cyano-4-oxoquinolizine-1-carboxylate.
What is the SMILES notation for 3-phenylpropyl 2-(4-benzylpiperidin-1-yl)-3-cyano-4-oxoquinolizine-1-carboxylate?
The canonical SMILES for 3-phenylpropyl 2-(4-benzylpiperidin-1-yl)-3-cyano-4-oxoquinolizine-1-carboxylate is N#Cc1c(N2CCC(Cc3ccccc3)CC2)c(C(=O)OCCCc2ccccc2)c2ccccn2c1=O.
What is the InChIKey of 3-phenylpropyl 2-(4-benzylpiperidin-1-yl)-3-cyano-4-oxoquinolizine-1-carboxylate?
The InChIKey is SSQKNEFYBSIAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O3/c33-23-27-30(34-19-16-26(17-20-34)22-25-12-5-2-6-13-25)29(28-15-7-8-18-35(28)31(27)36)32(37)38-21-9-14-24-10-3-1-4-11-24/h1-8,10-13,15,18,26H,9,14,16-17,19-22H2.
What are the key properties of 3-phenylpropyl 2-(4-benzylpiperidin-1-yl)-3-cyano-4-oxoquinolizine-1-carboxylate?
3-phenylpropyl 2-(4-benzylpiperidin-1-yl)-3-cyano-4-oxoquinolizine-1-carboxylate has a molecular weight of 505.62 g/mol, XLogP of 5.42, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 2-(4-benzylpiperidin-1-yl)-3-cyano-4-oxoquinolizine-1-carboxylate is sourced from PubChem (CID 14551522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).