3-phenylpropyl 3-cyano-4-oxo-2-(4-phenylpiperidin-1-yl)quinolizine-1-carboxylate

C31H29N3O3 — CID 14551523

IUPAC3-phenylpropyl 3-cyano-4-oxo-2-(4-phenylpiperidin-1-yl)quinolizine-1-carboxylate
SMILESN#Cc1c(N2CCC(c3ccccc3)CC2)c(C(=O)OCCCc2ccccc2)c2ccccn2c1=O
InChIInChI=1S/C31H29N3O3/c32-22-26-29(33-19-16-25(17-20-33)24-13-5-2-6-14-24)28(27-15-7-8-18-34(27)30(26)35)31(36)37-21-9-12-23-10-3-1-4-11-23/h1-8,10-11,13-15,18,25H,9,12,16-17,19-21H2
InChIKeyPTTHQXNDEJFBKI-UHFFFAOYSA-N
MW491.59 g/mol
LogP5.34
Rot. Bonds7

About 3-phenylpropyl 3-cyano-4-oxo-2-(4-phenylpiperidin-1-yl)quinolizine-1-carboxylate

3-phenylpropyl 3-cyano-4-oxo-2-(4-phenylpiperidin-1-yl)quinolizine-1-carboxylate (PubChem CID 14551523) has the molecular formula C31H29N3O3 and a molecular weight of 491.59 g/mol. Its IUPAC name is 3-phenylpropyl 3-cyano-4-oxo-2-(4-phenylpiperidin-1-yl)quinolizine-1-carboxylate.

Molecular Properties

Compound Name3-phenylpropyl 3-cyano-4-oxo-2-(4-phenylpiperidin-1-yl)quinolizine-1-carboxylate
PubChem CID14551523
Molecular FormulaC31H29N3O3
Molecular Weight491.59 g/mol
Exact Mass491.22
IUPAC Name3-phenylpropyl 3-cyano-4-oxo-2-(4-phenylpiperidin-1-yl)quinolizine-1-carboxylate
SMILESN#Cc1c(N2CCC(c3ccccc3)CC2)c(C(=O)OCCCc2ccccc2)c2ccccn2c1=O
InChIInChI=1S/C31H29N3O3/c32-22-26-29(33-19-16-25(17-20-33)24-13-5-2-6-14-24)28(27-15-7-8-18-34(27)30(26)35)31(36)37-21-9-12-23-10-3-1-4-11-23/h1-8,10-11,13-15,18,25H,9,12,16-17,19-21H2
InChIKeyPTTHQXNDEJFBKI-UHFFFAOYSA-N
XLogP5.34
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.34
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-(4-phenylpiperidin-1-yl)quinolizine-1-carboxylate?
The IUPAC name of 3-phenylpropyl 3-cyano-4-oxo-2-(4-phenylpiperidin-1-yl)quinolizine-1-carboxylate (CID 14551523) is 3-phenylpropyl 3-cyano-4-oxo-2-(4-phenylpiperidin-1-yl)quinolizine-1-carboxylate.
What is the SMILES notation for 3-phenylpropyl 3-cyano-4-oxo-2-(4-phenylpiperidin-1-yl)quinolizine-1-carboxylate?
The canonical SMILES for 3-phenylpropyl 3-cyano-4-oxo-2-(4-phenylpiperidin-1-yl)quinolizine-1-carboxylate is N#Cc1c(N2CCC(c3ccccc3)CC2)c(C(=O)OCCCc2ccccc2)c2ccccn2c1=O.
What is the InChIKey of 3-phenylpropyl 3-cyano-4-oxo-2-(4-phenylpiperidin-1-yl)quinolizine-1-carboxylate?
The InChIKey is PTTHQXNDEJFBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29N3O3/c32-22-26-29(33-19-16-25(17-20-33)24-13-5-2-6-14-24)28(27-15-7-8-18-34(27)30(26)35)31(36)37-21-9-12-23-10-3-1-4-11-23/h1-8,10-11,13-15,18,25H,9,12,16-17,19-21H2.
What are the key properties of 3-phenylpropyl 3-cyano-4-oxo-2-(4-phenylpiperidin-1-yl)quinolizine-1-carboxylate?
3-phenylpropyl 3-cyano-4-oxo-2-(4-phenylpiperidin-1-yl)quinolizine-1-carboxylate has a molecular weight of 491.59 g/mol, XLogP of 5.34, 7 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-(4-phenylpiperidin-1-yl)quinolizine-1-carboxylate is sourced from PubChem (CID 14551523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).