pyridin-3-ylmethyl 6-chloro-2-(methylamino)-1-oxo-4-phenylisoquinoline-3-carboxylate

C23H18ClN3O3 — CID 69156834

IUPACpyridin-3-ylmethyl 6-chloro-2-(methylamino)-1-oxo-4-phenylisoquinoline-3-carboxylate
SMILESCNn1c(C(=O)OCc2cccnc2)c(-c2ccccc2)c2cc(Cl)ccc2c1=O
InChIInChI=1S/C23H18ClN3O3/c1-25-27-21(23(29)30-14-15-6-5-11-26-13-15)20(16-7-3-2-4-8-16)19-12-17(24)9-10-18(19)22(27)28/h2-13,25H,14H2,1H3
InChIKeyWSVGIRCOLIOSOQ-UHFFFAOYSA-N
MW419.87 g/mol
LogP4.25
Rot. Bonds5

About pyridin-3-ylmethyl 6-chloro-2-(methylamino)-1-oxo-4-phenylisoquinoline-3-carboxylate

pyridin-3-ylmethyl 6-chloro-2-(methylamino)-1-oxo-4-phenylisoquinoline-3-carboxylate (PubChem CID 69156834) has the molecular formula C23H18ClN3O3 and a molecular weight of 419.87 g/mol. Its IUPAC name is pyridin-3-ylmethyl 6-chloro-2-(methylamino)-1-oxo-4-phenylisoquinoline-3-carboxylate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 6-chloro-2-(methylamino)-1-oxo-4-phenylisoquinoline-3-carboxylate
PubChem CID69156834
Molecular FormulaC23H18ClN3O3
Molecular Weight419.87 g/mol
Exact Mass419.10
IUPAC Namepyridin-3-ylmethyl 6-chloro-2-(methylamino)-1-oxo-4-phenylisoquinoline-3-carboxylate
SMILESCNn1c(C(=O)OCc2cccnc2)c(-c2ccccc2)c2cc(Cl)ccc2c1=O
InChIInChI=1S/C23H18ClN3O3/c1-25-27-21(23(29)30-14-15-6-5-11-26-13-15)20(16-7-3-2-4-8-16)19-12-17(24)9-10-18(19)22(27)28/h2-13,25H,14H2,1H3
InChIKeyWSVGIRCOLIOSOQ-UHFFFAOYSA-N
XLogP4.25
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-benzyl-6-chloro-4-(4-fluorophenyl)-1-oxoisoquinoline-3-carboxylate
CID 69156801
6-bromo-2-(methylamino)-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060905
2-[(4-carboxyphenyl)methyl]-6-chloro-1-oxo-4-phenylisoquinoline-3-carboxylic acid
CID 23060646
methyl 2-benzyl-6-chloro-4-(4-methylsulfonylphenyl)-1-oxoisoquinoline-3-carboxylate
CID 69157131
(3-chlorophenyl)methyl pyridine-3-carboxylate
CID 3463930
methyl 6-chloro-1-oxo-2-(pentylideneamino)-4-phenylisoquinoline-3-carboxylate
CID 69155737
pyridin-3-ylmethyl 3-(methylcarbamoyl)benzoate
CID 75482196
2-benzyl-6-chloro-4-[3-(hydroxymethyl)phenyl]-1-oxoisoquinoline-3-carboxylic acid
CID 23060895
(4-phenylphenyl)methyl pyridine-3-carboxylate
CID 9414004
pyridin-3-ylmethyl 1-phenylpyrazole-4-carboxylate
CID 75485194
(3-pyridin-3-ylphenyl)methyl 2-methylimidazo[1,2-a]pyridine-3-carboxylate
CID 166360497
(E)-but-2-enedioic acid;pyridin-3-ylmethyl pyridine-3-carboxylate
CID 53249666

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 6-chloro-2-(methylamino)-1-oxo-4-phenylisoquinoline-3-carboxylate?
The IUPAC name of pyridin-3-ylmethyl 6-chloro-2-(methylamino)-1-oxo-4-phenylisoquinoline-3-carboxylate (CID 69156834) is pyridin-3-ylmethyl 6-chloro-2-(methylamino)-1-oxo-4-phenylisoquinoline-3-carboxylate.
What is the SMILES notation for pyridin-3-ylmethyl 6-chloro-2-(methylamino)-1-oxo-4-phenylisoquinoline-3-carboxylate?
The canonical SMILES for pyridin-3-ylmethyl 6-chloro-2-(methylamino)-1-oxo-4-phenylisoquinoline-3-carboxylate is CNn1c(C(=O)OCc2cccnc2)c(-c2ccccc2)c2cc(Cl)ccc2c1=O.
What is the InChIKey of pyridin-3-ylmethyl 6-chloro-2-(methylamino)-1-oxo-4-phenylisoquinoline-3-carboxylate?
The InChIKey is WSVGIRCOLIOSOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN3O3/c1-25-27-21(23(29)30-14-15-6-5-11-26-13-15)20(16-7-3-2-4-8-16)19-12-17(24)9-10-18(19)22(27)28/h2-13,25H,14H2,1H3.
What are the key properties of pyridin-3-ylmethyl 6-chloro-2-(methylamino)-1-oxo-4-phenylisoquinoline-3-carboxylate?
pyridin-3-ylmethyl 6-chloro-2-(methylamino)-1-oxo-4-phenylisoquinoline-3-carboxylate has a molecular weight of 419.87 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 6-chloro-2-(methylamino)-1-oxo-4-phenylisoquinoline-3-carboxylate is sourced from PubChem (CID 69156834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).