methyl 5-[[(1-chloroisoquinoline-3-carbonyl)amino]methyl]-2-methoxybenzoate

C20H17ClN2O4 — CID 55666490

IUPACmethyl 5-[[(1-chloroisoquinoline-3-carbonyl)amino]methyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(CNC(=O)c2cc3ccccc3c(Cl)n2)ccc1OC
InChIInChI=1S/C20H17ClN2O4/c1-26-17-8-7-12(9-15(17)20(25)27-2)11-22-19(24)16-10-13-5-3-4-6-14(13)18(21)23-16/h3-10H,11H2,1-2H3,(H,22,24)
InChIKeyNQISIORPISFQIU-UHFFFAOYSA-N
MW384.82 g/mol
LogP3.61
Rot. Bonds5

About methyl 5-[[(1-chloroisoquinoline-3-carbonyl)amino]methyl]-2-methoxybenzoate

methyl 5-[[(1-chloroisoquinoline-3-carbonyl)amino]methyl]-2-methoxybenzoate (PubChem CID 55666490) has the molecular formula C20H17ClN2O4 and a molecular weight of 384.82 g/mol. Its IUPAC name is methyl 5-[[(1-chloroisoquinoline-3-carbonyl)amino]methyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[[(1-chloroisoquinoline-3-carbonyl)amino]methyl]-2-methoxybenzoate
PubChem CID55666490
Molecular FormulaC20H17ClN2O4
Molecular Weight384.82 g/mol
Exact Mass384.09
IUPAC Namemethyl 5-[[(1-chloroisoquinoline-3-carbonyl)amino]methyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(CNC(=O)c2cc3ccccc3c(Cl)n2)ccc1OC
InChIInChI=1S/C20H17ClN2O4/c1-26-17-8-7-12(9-15(17)20(25)27-2)11-22-19(24)16-10-13-5-3-4-6-14(13)18(21)23-16/h3-10H,11H2,1-2H3,(H,22,24)
InChIKeyNQISIORPISFQIU-UHFFFAOYSA-N
XLogP3.61
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 5-[[(1-chloroisoquinoline-3-carbonyl)amino]methyl]-2-methoxybenzoate with MolForge

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Related Compounds

methyl 2-[(1-chloroisoquinoline-3-carbonyl)amino]acetate
CID 43343362
methyl 5-[[(4,5-dichloro-1H-pyrrole-2-carbonyl)amino]methyl]-2-methoxybenzoate
CID 78833533
methyl 2-methoxy-5-[[[2-(methylamino)acetyl]amino]methyl]benzoate
CID 119726463
6-chloro-N-[(3,4-dimethoxyphenyl)methyl]pyridine-2-carboxamide
CID 62234893
methyl 5-[[(4-fluorobenzoyl)amino]methyl]-2-methoxybenzoate
CID 18113005
methyl 5-[[[2-(furan-2-yl)-1,3-thiazole-4-carbonyl]amino]methyl]-2-methoxybenzoate
CID 134018957
1-chloro-N-[(1-methylpyrrol-2-yl)methyl]isoquinoline-3-carboxamide
CID 103714433
methyl 5-[(2-ethylbutanoylamino)methyl]-2-methoxybenzoate
CID 78781017
methyl 2-methoxy-5-[[[2-(2-nitrophenyl)acetyl]amino]methyl]benzoate
CID 27817613
methyl 5-[[[2-(difluoromethylsulfanyl)benzoyl]amino]methyl]-2-methoxybenzoate
CID 18189777
methyl 2-methoxy-5-[[(5-phenyl-1H-pyrazole-4-carbonyl)amino]methyl]benzoate
CID 17415360
methyl 2-methoxy-5-[[[2-(1-phenylpyrazol-4-yl)acetyl]amino]methyl]benzoate
CID 51329846

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[(1-chloroisoquinoline-3-carbonyl)amino]methyl]-2-methoxybenzoate?
The IUPAC name of methyl 5-[[(1-chloroisoquinoline-3-carbonyl)amino]methyl]-2-methoxybenzoate (CID 55666490) is methyl 5-[[(1-chloroisoquinoline-3-carbonyl)amino]methyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 5-[[(1-chloroisoquinoline-3-carbonyl)amino]methyl]-2-methoxybenzoate?
The canonical SMILES for methyl 5-[[(1-chloroisoquinoline-3-carbonyl)amino]methyl]-2-methoxybenzoate is COC(=O)c1cc(CNC(=O)c2cc3ccccc3c(Cl)n2)ccc1OC.
What is the InChIKey of methyl 5-[[(1-chloroisoquinoline-3-carbonyl)amino]methyl]-2-methoxybenzoate?
The InChIKey is NQISIORPISFQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O4/c1-26-17-8-7-12(9-15(17)20(25)27-2)11-22-19(24)16-10-13-5-3-4-6-14(13)18(21)23-16/h3-10H,11H2,1-2H3,(H,22,24).
What are the key properties of methyl 5-[[(1-chloroisoquinoline-3-carbonyl)amino]methyl]-2-methoxybenzoate?
methyl 5-[[(1-chloroisoquinoline-3-carbonyl)amino]methyl]-2-methoxybenzoate has a molecular weight of 384.82 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(1-chloroisoquinoline-3-carbonyl)amino]methyl]-2-methoxybenzoate is sourced from PubChem (CID 55666490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).