N-(1-amino-1-oxopent-4-yn-2-yl)-6-chloro-1-ethyl-4-oxoquinoline-3-carboxamide

C17H16ClN3O3 — CID 75505552

IUPACN-(1-amino-1-oxopent-4-yn-2-yl)-6-chloro-1-ethyl-4-oxoquinoline-3-carboxamide
SMILESC#CCC(NC(=O)c1cn(CC)c2ccc(Cl)cc2c1=O)C(N)=O
InChIInChI=1S/C17H16ClN3O3/c1-3-5-13(16(19)23)20-17(24)12-9-21(4-2)14-7-6-10(18)8-11(14)15(12)22/h1,6-9,13H,4-5H2,2H3,(H2,19,23)(H,20,24)
InChIKeyISEOJMUSECCSDZ-UHFFFAOYSA-N
MW345.79 g/mol
LogP1.28
Rot. Bonds5

About N-(1-amino-1-oxopent-4-yn-2-yl)-6-chloro-1-ethyl-4-oxoquinoline-3-carboxamide

N-(1-amino-1-oxopent-4-yn-2-yl)-6-chloro-1-ethyl-4-oxoquinoline-3-carboxamide (PubChem CID 75505552) has the molecular formula C17H16ClN3O3 and a molecular weight of 345.79 g/mol. Its IUPAC name is N-(1-amino-1-oxopent-4-yn-2-yl)-6-chloro-1-ethyl-4-oxoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1-amino-1-oxopent-4-yn-2-yl)-6-chloro-1-ethyl-4-oxoquinoline-3-carboxamide
PubChem CID75505552
Molecular FormulaC17H16ClN3O3
Molecular Weight345.79 g/mol
Exact Mass345.09
IUPAC NameN-(1-amino-1-oxopent-4-yn-2-yl)-6-chloro-1-ethyl-4-oxoquinoline-3-carboxamide
SMILESC#CCC(NC(=O)c1cn(CC)c2ccc(Cl)cc2c1=O)C(N)=O
InChIInChI=1S/C17H16ClN3O3/c1-3-5-13(16(19)23)20-17(24)12-9-21(4-2)14-7-6-10(18)8-11(14)15(12)22/h1,6-9,13H,4-5H2,2H3,(H2,19,23)(H,20,24)
InChIKeyISEOJMUSECCSDZ-UHFFFAOYSA-N
XLogP1.28
TPSA94.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(1-amino-1-oxopent-4-yn-2-yl)-6-chloro-1-ethyl-4-oxoquinoline-3-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-1-oxopent-4-yn-2-yl)-6-chloro-1-ethyl-4-oxoquinoline-3-carboxamide?
The IUPAC name of N-(1-amino-1-oxopent-4-yn-2-yl)-6-chloro-1-ethyl-4-oxoquinoline-3-carboxamide (CID 75505552) is N-(1-amino-1-oxopent-4-yn-2-yl)-6-chloro-1-ethyl-4-oxoquinoline-3-carboxamide.
What is the SMILES notation for N-(1-amino-1-oxopent-4-yn-2-yl)-6-chloro-1-ethyl-4-oxoquinoline-3-carboxamide?
The canonical SMILES for N-(1-amino-1-oxopent-4-yn-2-yl)-6-chloro-1-ethyl-4-oxoquinoline-3-carboxamide is C#CCC(NC(=O)c1cn(CC)c2ccc(Cl)cc2c1=O)C(N)=O.
What is the InChIKey of N-(1-amino-1-oxopent-4-yn-2-yl)-6-chloro-1-ethyl-4-oxoquinoline-3-carboxamide?
The InChIKey is ISEOJMUSECCSDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3/c1-3-5-13(16(19)23)20-17(24)12-9-21(4-2)14-7-6-10(18)8-11(14)15(12)22/h1,6-9,13H,4-5H2,2H3,(H2,19,23)(H,20,24).
What are the key properties of N-(1-amino-1-oxopent-4-yn-2-yl)-6-chloro-1-ethyl-4-oxoquinoline-3-carboxamide?
N-(1-amino-1-oxopent-4-yn-2-yl)-6-chloro-1-ethyl-4-oxoquinoline-3-carboxamide has a molecular weight of 345.79 g/mol, XLogP of 1.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-1-oxopent-4-yn-2-yl)-6-chloro-1-ethyl-4-oxoquinoline-3-carboxamide is sourced from PubChem (CID 75505552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).