1-chloro-N-[2-oxo-2-(propylamino)ethyl]isoquinoline-3-carboxamide

C15H16ClN3O2 — CID 43567471

IUPAC1-chloro-N-[2-oxo-2-(propylamino)ethyl]isoquinoline-3-carboxamide
SMILESCCCNC(=O)CNC(=O)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C15H16ClN3O2/c1-2-7-17-13(20)9-18-15(21)12-8-10-5-3-4-6-11(10)14(16)19-12/h3-6,8H,2,7,9H2,1H3,(H,17,20)(H,18,21)
InChIKeyPLEGKQMSWWLIQN-UHFFFAOYSA-N
MW305.76 g/mol
LogP2.14
Rot. Bonds5

About 1-chloro-N-[2-oxo-2-(propylamino)ethyl]isoquinoline-3-carboxamide

1-chloro-N-[2-oxo-2-(propylamino)ethyl]isoquinoline-3-carboxamide (PubChem CID 43567471) has the molecular formula C15H16ClN3O2 and a molecular weight of 305.76 g/mol. Its IUPAC name is 1-chloro-N-[2-oxo-2-(propylamino)ethyl]isoquinoline-3-carboxamide.

Molecular Properties

Compound Name1-chloro-N-[2-oxo-2-(propylamino)ethyl]isoquinoline-3-carboxamide
PubChem CID43567471
Molecular FormulaC15H16ClN3O2
Molecular Weight305.76 g/mol
Exact Mass305.09
IUPAC Name1-chloro-N-[2-oxo-2-(propylamino)ethyl]isoquinoline-3-carboxamide
SMILESCCCNC(=O)CNC(=O)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C15H16ClN3O2/c1-2-7-17-13(20)9-18-15(21)12-8-10-5-3-4-6-11(10)14(16)19-12/h3-6,8H,2,7,9H2,1H3,(H,17,20)(H,18,21)
InChIKeyPLEGKQMSWWLIQN-UHFFFAOYSA-N
XLogP2.14
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.76
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-amino-N-[2-oxo-2-(propylamino)ethyl]isoquinoline-3-carboxamide
CID 62156009
2-[(1-chloroisoquinolin-3-yl)amino]-N-propylacetamide
CID 133383027
methyl 2-[(1-chloroisoquinoline-3-carbonyl)amino]acetate
CID 43343362
1-chloro-N-[2-[ethyl(methyl)amino]ethyl]isoquinoline-3-carboxamide
CID 62641651
1-chloro-N-(2-methylsulfinylethyl)isoquinoline-3-carboxamide
CID 113276462
1-(methylamino)-N-propylisoquinoline-3-carboxamide
CID 62171984
1-chloro-N-(3-hydroxy-2,2-dimethylpropyl)isoquinoline-3-carboxamide
CID 115282633
1-chloro-N-(2-ethoxypropyl)isoquinoline-3-carboxamide
CID 115649059
1-chloro-N-[(1-hydroxycyclopentyl)methyl]isoquinoline-3-carboxamide
CID 65107488
1-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]isoquinoline-3-carboxamide
CID 104630197
2-naphthalen-1-yl-N-[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl]acetamide
CID 9163230
1-chloro-N-(4-hydroxy-2-methylbutan-2-yl)isoquinoline-3-carboxamide
CID 115968973

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[2-oxo-2-(propylamino)ethyl]isoquinoline-3-carboxamide?
The IUPAC name of 1-chloro-N-[2-oxo-2-(propylamino)ethyl]isoquinoline-3-carboxamide (CID 43567471) is 1-chloro-N-[2-oxo-2-(propylamino)ethyl]isoquinoline-3-carboxamide.
What is the SMILES notation for 1-chloro-N-[2-oxo-2-(propylamino)ethyl]isoquinoline-3-carboxamide?
The canonical SMILES for 1-chloro-N-[2-oxo-2-(propylamino)ethyl]isoquinoline-3-carboxamide is CCCNC(=O)CNC(=O)c1cc2ccccc2c(Cl)n1.
What is the InChIKey of 1-chloro-N-[2-oxo-2-(propylamino)ethyl]isoquinoline-3-carboxamide?
The InChIKey is PLEGKQMSWWLIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O2/c1-2-7-17-13(20)9-18-15(21)12-8-10-5-3-4-6-11(10)14(16)19-12/h3-6,8H,2,7,9H2,1H3,(H,17,20)(H,18,21).
What are the key properties of 1-chloro-N-[2-oxo-2-(propylamino)ethyl]isoquinoline-3-carboxamide?
1-chloro-N-[2-oxo-2-(propylamino)ethyl]isoquinoline-3-carboxamide has a molecular weight of 305.76 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[2-oxo-2-(propylamino)ethyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 43567471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).