ethyl 2-[(1-chloroisoquinoline-4-carbonyl)amino]propanoate

C15H15ClN2O3 — CID 106766102

IUPACethyl 2-[(1-chloroisoquinoline-4-carbonyl)amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C15H15ClN2O3/c1-3-21-15(20)9(2)18-14(19)12-8-17-13(16)11-7-5-4-6-10(11)12/h4-9H,3H2,1-2H3,(H,18,19)
InChIKeyOSQTURYLNFZWSY-UHFFFAOYSA-N
MW306.75 g/mol
LogP2.57
Rot. Bonds4

About ethyl 2-[(1-chloroisoquinoline-4-carbonyl)amino]propanoate

ethyl 2-[(1-chloroisoquinoline-4-carbonyl)amino]propanoate (PubChem CID 106766102) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is ethyl 2-[(1-chloroisoquinoline-4-carbonyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-[(1-chloroisoquinoline-4-carbonyl)amino]propanoate
PubChem CID106766102
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Nameethyl 2-[(1-chloroisoquinoline-4-carbonyl)amino]propanoate
SMILESCCOC(=O)C(C)NC(=O)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C15H15ClN2O3/c1-3-21-15(20)9(2)18-14(19)12-8-17-13(16)11-7-5-4-6-10(11)12/h4-9H,3H2,1-2H3,(H,18,19)
InChIKeyOSQTURYLNFZWSY-UHFFFAOYSA-N
XLogP2.57
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-chloroisoquinoline-4-carbonyl)amino]propanoate?
The IUPAC name of ethyl 2-[(1-chloroisoquinoline-4-carbonyl)amino]propanoate (CID 106766102) is ethyl 2-[(1-chloroisoquinoline-4-carbonyl)amino]propanoate.
What is the SMILES notation for ethyl 2-[(1-chloroisoquinoline-4-carbonyl)amino]propanoate?
The canonical SMILES for ethyl 2-[(1-chloroisoquinoline-4-carbonyl)amino]propanoate is CCOC(=O)C(C)NC(=O)c1cnc(Cl)c2ccccc12.
What is the InChIKey of ethyl 2-[(1-chloroisoquinoline-4-carbonyl)amino]propanoate?
The InChIKey is OSQTURYLNFZWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-3-21-15(20)9(2)18-14(19)12-8-17-13(16)11-7-5-4-6-10(11)12/h4-9H,3H2,1-2H3,(H,18,19).
What are the key properties of ethyl 2-[(1-chloroisoquinoline-4-carbonyl)amino]propanoate?
ethyl 2-[(1-chloroisoquinoline-4-carbonyl)amino]propanoate has a molecular weight of 306.75 g/mol, XLogP of 2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-chloroisoquinoline-4-carbonyl)amino]propanoate is sourced from PubChem (CID 106766102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).