2-(3-chlorophenyl)-1,3-dioxo-N-propyl-4H-isoquinoline-4-carboxamide

C19H17ClN2O3 — CID 134117207

IUPAC2-(3-chlorophenyl)-1,3-dioxo-N-propyl-4H-isoquinoline-4-carboxamide
SMILESCCCNC(=O)C1C(=O)N(c2cccc(Cl)c2)C(=O)c2ccccc21
InChIInChI=1S/C19H17ClN2O3/c1-2-10-21-17(23)16-14-8-3-4-9-15(14)18(24)22(19(16)25)13-7-5-6-12(20)11-13/h3-9,11,16H,2,10H2,1H3,(H,21,23)
InChIKeyYDFQQGYTOQFIEL-UHFFFAOYSA-N
MW356.81 g/mol
LogP3.14
Rot. Bonds4

About 2-(3-chlorophenyl)-1,3-dioxo-N-propyl-4H-isoquinoline-4-carboxamide

2-(3-chlorophenyl)-1,3-dioxo-N-propyl-4H-isoquinoline-4-carboxamide (PubChem CID 134117207) has the molecular formula C19H17ClN2O3 and a molecular weight of 356.81 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-1,3-dioxo-N-propyl-4H-isoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-1,3-dioxo-N-propyl-4H-isoquinoline-4-carboxamide
PubChem CID134117207
Molecular FormulaC19H17ClN2O3
Molecular Weight356.81 g/mol
Exact Mass356.09
IUPAC Name2-(3-chlorophenyl)-1,3-dioxo-N-propyl-4H-isoquinoline-4-carboxamide
SMILESCCCNC(=O)C1C(=O)N(c2cccc(Cl)c2)C(=O)c2ccccc21
InChIInChI=1S/C19H17ClN2O3/c1-2-10-21-17(23)16-14-8-3-4-9-15(14)18(24)22(19(16)25)13-7-5-6-12(20)11-13/h3-9,11,16H,2,10H2,1H3,(H,21,23)
InChIKeyYDFQQGYTOQFIEL-UHFFFAOYSA-N
XLogP3.14
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-1,3-dioxo-N-propyl-4H-isoquinoline-4-carboxamide?
The IUPAC name of 2-(3-chlorophenyl)-1,3-dioxo-N-propyl-4H-isoquinoline-4-carboxamide (CID 134117207) is 2-(3-chlorophenyl)-1,3-dioxo-N-propyl-4H-isoquinoline-4-carboxamide.
What is the SMILES notation for 2-(3-chlorophenyl)-1,3-dioxo-N-propyl-4H-isoquinoline-4-carboxamide?
The canonical SMILES for 2-(3-chlorophenyl)-1,3-dioxo-N-propyl-4H-isoquinoline-4-carboxamide is CCCNC(=O)C1C(=O)N(c2cccc(Cl)c2)C(=O)c2ccccc21.
What is the InChIKey of 2-(3-chlorophenyl)-1,3-dioxo-N-propyl-4H-isoquinoline-4-carboxamide?
The InChIKey is YDFQQGYTOQFIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3/c1-2-10-21-17(23)16-14-8-3-4-9-15(14)18(24)22(19(16)25)13-7-5-6-12(20)11-13/h3-9,11,16H,2,10H2,1H3,(H,21,23).
What are the key properties of 2-(3-chlorophenyl)-1,3-dioxo-N-propyl-4H-isoquinoline-4-carboxamide?
2-(3-chlorophenyl)-1,3-dioxo-N-propyl-4H-isoquinoline-4-carboxamide has a molecular weight of 356.81 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-1,3-dioxo-N-propyl-4H-isoquinoline-4-carboxamide is sourced from PubChem (CID 134117207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).