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

C25H25N3O3 — CID 14551518

IUPAC3-phenylpropyl 3-cyano-4-oxo-2-piperidin-1-ylquinolizine-1-carboxylate
SMILESN#Cc1c(N2CCCCC2)c(C(=O)OCCCc2ccccc2)c2ccccn2c1=O
InChIInChI=1S/C25H25N3O3/c26-18-20-23(27-14-6-2-7-15-27)22(21-13-5-8-16-28(21)24(20)29)25(30)31-17-9-12-19-10-3-1-4-11-19/h1,3-5,8,10-11,13,16H,2,6-7,9,12,14-15,17H2
InChIKeyOEKNVEFTHONLAO-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.95
Rot. Bonds6

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

3-phenylpropyl 3-cyano-4-oxo-2-piperidin-1-ylquinolizine-1-carboxylate (PubChem CID 14551518) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is 3-phenylpropyl 3-cyano-4-oxo-2-piperidin-1-ylquinolizine-1-carboxylate.

Molecular Properties

Compound Name3-phenylpropyl 3-cyano-4-oxo-2-piperidin-1-ylquinolizine-1-carboxylate
PubChem CID14551518
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name3-phenylpropyl 3-cyano-4-oxo-2-piperidin-1-ylquinolizine-1-carboxylate
SMILESN#Cc1c(N2CCCCC2)c(C(=O)OCCCc2ccccc2)c2ccccn2c1=O
InChIInChI=1S/C25H25N3O3/c26-18-20-23(27-14-6-2-7-15-27)22(21-13-5-8-16-28(21)24(20)29)25(30)31-17-9-12-19-10-3-1-4-11-19/h1,3-5,8,10-11,13,16H,2,6-7,9,12,14-15,17H2
InChIKeyOEKNVEFTHONLAO-UHFFFAOYSA-N
XLogP3.95
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.95
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-piperidin-1-ylquinolizine-1-carboxylate?
The IUPAC name of 3-phenylpropyl 3-cyano-4-oxo-2-piperidin-1-ylquinolizine-1-carboxylate (CID 14551518) is 3-phenylpropyl 3-cyano-4-oxo-2-piperidin-1-ylquinolizine-1-carboxylate.
What is the SMILES notation for 3-phenylpropyl 3-cyano-4-oxo-2-piperidin-1-ylquinolizine-1-carboxylate?
The canonical SMILES for 3-phenylpropyl 3-cyano-4-oxo-2-piperidin-1-ylquinolizine-1-carboxylate is N#Cc1c(N2CCCCC2)c(C(=O)OCCCc2ccccc2)c2ccccn2c1=O.
What is the InChIKey of 3-phenylpropyl 3-cyano-4-oxo-2-piperidin-1-ylquinolizine-1-carboxylate?
The InChIKey is OEKNVEFTHONLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c26-18-20-23(27-14-6-2-7-15-27)22(21-13-5-8-16-28(21)24(20)29)25(30)31-17-9-12-19-10-3-1-4-11-19/h1,3-5,8,10-11,13,16H,2,6-7,9,12,14-15,17H2.
What are the key properties of 3-phenylpropyl 3-cyano-4-oxo-2-piperidin-1-ylquinolizine-1-carboxylate?
3-phenylpropyl 3-cyano-4-oxo-2-piperidin-1-ylquinolizine-1-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 3.95, 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-piperidin-1-ylquinolizine-1-carboxylate is sourced from PubChem (CID 14551518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).