3-phenylpropyl 3-cyano-2-(cyclopropylmethylamino)-4-oxoquinolizine-1-carboxylate

C24H23N3O3 — CID 14551505

IUPAC3-phenylpropyl 3-cyano-2-(cyclopropylmethylamino)-4-oxoquinolizine-1-carboxylate
SMILESN#Cc1c(NCC2CC2)c(C(=O)OCCCc2ccccc2)c2ccccn2c1=O
InChIInChI=1S/C24H23N3O3/c25-15-19-22(26-16-18-11-12-18)21(20-10-4-5-13-27(20)23(19)28)24(29)30-14-6-9-17-7-2-1-3-8-17/h1-5,7-8,10,13,18,26H,6,9,11-12,14,16H2
InChIKeyMCJSFCWAAUCLSG-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.78
Rot. Bonds8

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

3-phenylpropyl 3-cyano-2-(cyclopropylmethylamino)-4-oxoquinolizine-1-carboxylate (PubChem CID 14551505) has the molecular formula C24H23N3O3 and a molecular weight of 401.47 g/mol. Its IUPAC name is 3-phenylpropyl 3-cyano-2-(cyclopropylmethylamino)-4-oxoquinolizine-1-carboxylate.

Molecular Properties

Compound Name3-phenylpropyl 3-cyano-2-(cyclopropylmethylamino)-4-oxoquinolizine-1-carboxylate
PubChem CID14551505
Molecular FormulaC24H23N3O3
Molecular Weight401.47 g/mol
Exact Mass401.17
IUPAC Name3-phenylpropyl 3-cyano-2-(cyclopropylmethylamino)-4-oxoquinolizine-1-carboxylate
SMILESN#Cc1c(NCC2CC2)c(C(=O)OCCCc2ccccc2)c2ccccn2c1=O
InChIInChI=1S/C24H23N3O3/c25-15-19-22(26-16-18-11-12-18)21(20-10-4-5-13-27(20)23(19)28)24(29)30-14-6-9-17-7-2-1-3-8-17/h1-5,7-8,10,13,18,26H,6,9,11-12,14,16H2
InChIKeyMCJSFCWAAUCLSG-UHFFFAOYSA-N
XLogP3.78
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-phenylpropyl 3-cyano-2-(cyclopropylmethylamino)-4-oxoquinolizine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 2-benzylamino-3-cyano-4-oxo-6,7,8,9-tetrahydro-4H-quinolizine-1-carboxylate
CID 564052
3-Phenylpropyl 3-cyano-4-oxo-2-(2-pyrrolidin-1-ylethylamino)quinolizine-1-carboxylate
CID 14551504
3-Phenylpropyl 3-cyano-4-oxo-2-(2-piperidin-1-ylethylamino)quinolizine-1-carboxylate
CID 14551506
Ethyl 2-(4-benzylpiperidin-1-yl)-3-cyano-4-oxoquinolizine-1-carboxylate
CID 14551512
Ethyl 3-cyano-4-oxo-2-(4-phenylpiperidin-1-yl)quinolizine-1-carboxylate
CID 14551513
3-Phenylpropyl 3-cyano-4-oxo-2-piperidin-1-ylquinolizine-1-carboxylate
CID 14551518
3-Phenylpropyl 3-cyano-4-oxo-2-pyrrolidin-1-ylquinolizine-1-carboxylate
CID 14551519
3-Phenylpropyl 3-cyano-2-(4-formylpiperazin-1-yl)-4-oxoquinolizine-1-carboxylate
CID 14551520
3-Phenylpropyl 3-cyano-2-(4-methylpiperazin-1-yl)-4-oxoquinolizine-1-carboxylate
CID 14551521
3-Phenylpropyl 2-(4-benzylpiperidin-1-yl)-3-cyano-4-oxoquinolizine-1-carboxylate
CID 14551522
3-Phenylpropyl 3-cyano-4-oxo-2-(4-phenylpiperidin-1-yl)quinolizine-1-carboxylate
CID 14551523
3-Phenylpropyl 3-cyano-2-morpholin-4-yl-4-oxoquinolizine-1-carboxylate
CID 14551524

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 3-cyano-2-(cyclopropylmethylamino)-4-oxoquinolizine-1-carboxylate?
The IUPAC name of 3-phenylpropyl 3-cyano-2-(cyclopropylmethylamino)-4-oxoquinolizine-1-carboxylate (CID 14551505) is 3-phenylpropyl 3-cyano-2-(cyclopropylmethylamino)-4-oxoquinolizine-1-carboxylate.
What is the SMILES notation for 3-phenylpropyl 3-cyano-2-(cyclopropylmethylamino)-4-oxoquinolizine-1-carboxylate?
The canonical SMILES for 3-phenylpropyl 3-cyano-2-(cyclopropylmethylamino)-4-oxoquinolizine-1-carboxylate is N#Cc1c(NCC2CC2)c(C(=O)OCCCc2ccccc2)c2ccccn2c1=O.
What is the InChIKey of 3-phenylpropyl 3-cyano-2-(cyclopropylmethylamino)-4-oxoquinolizine-1-carboxylate?
The InChIKey is MCJSFCWAAUCLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3/c25-15-19-22(26-16-18-11-12-18)21(20-10-4-5-13-27(20)23(19)28)24(29)30-14-6-9-17-7-2-1-3-8-17/h1-5,7-8,10,13,18,26H,6,9,11-12,14,16H2.
What are the key properties of 3-phenylpropyl 3-cyano-2-(cyclopropylmethylamino)-4-oxoquinolizine-1-carboxylate?
3-phenylpropyl 3-cyano-2-(cyclopropylmethylamino)-4-oxoquinolizine-1-carboxylate has a molecular weight of 401.47 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 3-cyano-2-(cyclopropylmethylamino)-4-oxoquinolizine-1-carboxylate is sourced from PubChem (CID 14551505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).