methyl 4-[(1-chloroisoquinoline-4-carbonyl)amino]butanoate

C15H15ClN2O3 — CID 106766075

IUPACmethyl 4-[(1-chloroisoquinoline-4-carbonyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C15H15ClN2O3/c1-21-13(19)7-4-8-17-15(20)12-9-18-14(16)11-6-3-2-5-10(11)12/h2-3,5-6,9H,4,7-8H2,1H3,(H,17,20)
InChIKeyYVPLLALURDERCU-UHFFFAOYSA-N
MW306.75 g/mol
LogP2.57
Rot. Bonds5

About methyl 4-[(1-chloroisoquinoline-4-carbonyl)amino]butanoate

methyl 4-[(1-chloroisoquinoline-4-carbonyl)amino]butanoate (PubChem CID 106766075) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is methyl 4-[(1-chloroisoquinoline-4-carbonyl)amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[(1-chloroisoquinoline-4-carbonyl)amino]butanoate
PubChem CID106766075
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Namemethyl 4-[(1-chloroisoquinoline-4-carbonyl)amino]butanoate
SMILESCOC(=O)CCCNC(=O)c1cnc(Cl)c2ccccc12
InChIInChI=1S/C15H15ClN2O3/c1-21-13(19)7-4-8-17-15(20)12-9-18-14(16)11-6-3-2-5-10(11)12/h2-3,5-6,9H,4,7-8H2,1H3,(H,17,20)
InChIKeyYVPLLALURDERCU-UHFFFAOYSA-N
XLogP2.57
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(1-chloroisoquinoline-4-carbonyl)amino]propanoate
CID 106766130
1-chloro-N-(3-methylsulfanylpropyl)isoquinoline-4-carboxamide
CID 106766195
N-(2-acetamidoethyl)-1-chloroisoquinoline-4-carboxamide
CID 106765961
1-chloro-N-(4,4,4-trifluorobutyl)isoquinoline-4-carboxamide
CID 106766302
1-chloro-N-(3,3-dimethylbutyl)isoquinoline-4-carboxamide
CID 106766411
1-chloro-N-[2-(2-methylprop-2-enoxy)ethyl]isoquinoline-4-carboxamide
CID 106766441
1-chloro-N-(2-cyanoethyl)isoquinoline-4-carboxamide
CID 106766059
1-chloro-N-(2-thiophen-3-ylethyl)isoquinoline-4-carboxamide
CID 106766100
1-chloro-N-(2-ethylbutyl)isoquinoline-4-carboxamide
CID 106766412
methyl 4-[(2-fluorobenzoyl)amino]butanoate
CID 60645325
2-[(4-methoxy-4-oxobutyl)carbamoyl]benzoic acid
CID 60662850
N-(2-but-3-enoxyethyl)-1-chloroisoquinoline-4-carboxamide
CID 106832077

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-chloroisoquinoline-4-carbonyl)amino]butanoate?
The IUPAC name of methyl 4-[(1-chloroisoquinoline-4-carbonyl)amino]butanoate (CID 106766075) is methyl 4-[(1-chloroisoquinoline-4-carbonyl)amino]butanoate.
What is the SMILES notation for methyl 4-[(1-chloroisoquinoline-4-carbonyl)amino]butanoate?
The canonical SMILES for methyl 4-[(1-chloroisoquinoline-4-carbonyl)amino]butanoate is COC(=O)CCCNC(=O)c1cnc(Cl)c2ccccc12.
What is the InChIKey of methyl 4-[(1-chloroisoquinoline-4-carbonyl)amino]butanoate?
The InChIKey is YVPLLALURDERCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-21-13(19)7-4-8-17-15(20)12-9-18-14(16)11-6-3-2-5-10(11)12/h2-3,5-6,9H,4,7-8H2,1H3,(H,17,20).
What are the key properties of methyl 4-[(1-chloroisoquinoline-4-carbonyl)amino]butanoate?
methyl 4-[(1-chloroisoquinoline-4-carbonyl)amino]butanoate has a molecular weight of 306.75 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-chloroisoquinoline-4-carbonyl)amino]butanoate is sourced from PubChem (CID 106766075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).