methyl 7-chloro-4-oxo-8-phenyl-3-[(pyridine-3-carbonylamino)methyl]-1H-quinoline-2-carboxylate

C24H18ClN3O4 — CID 71212435

IUPACmethyl 7-chloro-4-oxo-8-phenyl-3-[(pyridine-3-carbonylamino)methyl]-1H-quinoline-2-carboxylate
SMILESCOC(=O)c1[nH]c2c(-c3ccccc3)c(Cl)ccc2c(=O)c1CNC(=O)c1cccnc1
InChIInChI=1S/C24H18ClN3O4/c1-32-24(31)21-17(13-27-23(30)15-8-5-11-26-12-15)22(29)16-9-10-18(25)19(20(16)28-21)14-6-3-2-4-7-14/h2-12H,13H2,1H3,(H,27,30)(H,28,29)
InChIKeyUNASXUVTHZYBPD-UHFFFAOYSA-N
MW447.88 g/mol
LogP3.96
Rot. Bonds5

About methyl 7-chloro-4-oxo-8-phenyl-3-[(pyridine-3-carbonylamino)methyl]-1H-quinoline-2-carboxylate

methyl 7-chloro-4-oxo-8-phenyl-3-[(pyridine-3-carbonylamino)methyl]-1H-quinoline-2-carboxylate (PubChem CID 71212435) has the molecular formula C24H18ClN3O4 and a molecular weight of 447.88 g/mol. Its IUPAC name is methyl 7-chloro-4-oxo-8-phenyl-3-[(pyridine-3-carbonylamino)methyl]-1H-quinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-4-oxo-8-phenyl-3-[(pyridine-3-carbonylamino)methyl]-1H-quinoline-2-carboxylate
PubChem CID71212435
Molecular FormulaC24H18ClN3O4
Molecular Weight447.88 g/mol
Exact Mass447.10
IUPAC Namemethyl 7-chloro-4-oxo-8-phenyl-3-[(pyridine-3-carbonylamino)methyl]-1H-quinoline-2-carboxylate
SMILESCOC(=O)c1[nH]c2c(-c3ccccc3)c(Cl)ccc2c(=O)c1CNC(=O)c1cccnc1
InChIInChI=1S/C24H18ClN3O4/c1-32-24(31)21-17(13-27-23(30)15-8-5-11-26-12-15)22(29)16-9-10-18(25)19(20(16)28-21)14-6-3-2-4-7-14/h2-12H,13H2,1H3,(H,27,30)(H,28,29)
InChIKeyUNASXUVTHZYBPD-UHFFFAOYSA-N
XLogP3.96
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.88
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 7-methoxy-4-oxo-1-phenyl-3-[(pyridine-3-carbonylamino)methyl]quinoline-2-carboxylate
CID 71208704
N-benzylpyridine-3-carboxamide chloride
CID 21204170
5-chloro-2-phenyl-N-(pyridin-3-ylmethyl)pyrimidine-4-carboxamide
CID 166322102
N-[(5-chloro-2-methoxy-3-methylphenyl)methyl]pyridine-3-carboxamide
CID 110782938
N-[(2,4,6-trimethoxyphenyl)methyl]pyridine-3-carboxamide
CID 110784319
N-(pyridin-3-ylmethyl)pyridine-3-carboxamide;hydrochloride
CID 110755498
4-chloro-3-(4-phenylphenyl)-N-(pyridin-3-ylmethyl)benzamide
CID 58791127
(111C)methyl pyridine-3-carboxylate
CID 11309537
1,3-dichloro-2-(2,6-dichlorophenoxy)benzene;N-(2-hydroxyethyl)pyridine-3-carboxamide
CID 70416673
N-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]pyridine-3-carboxamide
CID 110705421
N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-3-carboxamide;fluoroethane
CID 144880564
N-[2-(benzamidomethyl)phenyl]pyridine-3-carboxamide
CID 108926022

Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-4-oxo-8-phenyl-3-[(pyridine-3-carbonylamino)methyl]-1H-quinoline-2-carboxylate?
The IUPAC name of methyl 7-chloro-4-oxo-8-phenyl-3-[(pyridine-3-carbonylamino)methyl]-1H-quinoline-2-carboxylate (CID 71212435) is methyl 7-chloro-4-oxo-8-phenyl-3-[(pyridine-3-carbonylamino)methyl]-1H-quinoline-2-carboxylate.
What is the SMILES notation for methyl 7-chloro-4-oxo-8-phenyl-3-[(pyridine-3-carbonylamino)methyl]-1H-quinoline-2-carboxylate?
The canonical SMILES for methyl 7-chloro-4-oxo-8-phenyl-3-[(pyridine-3-carbonylamino)methyl]-1H-quinoline-2-carboxylate is COC(=O)c1[nH]c2c(-c3ccccc3)c(Cl)ccc2c(=O)c1CNC(=O)c1cccnc1.
What is the InChIKey of methyl 7-chloro-4-oxo-8-phenyl-3-[(pyridine-3-carbonylamino)methyl]-1H-quinoline-2-carboxylate?
The InChIKey is UNASXUVTHZYBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O4/c1-32-24(31)21-17(13-27-23(30)15-8-5-11-26-12-15)22(29)16-9-10-18(25)19(20(16)28-21)14-6-3-2-4-7-14/h2-12H,13H2,1H3,(H,27,30)(H,28,29).
What are the key properties of methyl 7-chloro-4-oxo-8-phenyl-3-[(pyridine-3-carbonylamino)methyl]-1H-quinoline-2-carboxylate?
methyl 7-chloro-4-oxo-8-phenyl-3-[(pyridine-3-carbonylamino)methyl]-1H-quinoline-2-carboxylate has a molecular weight of 447.88 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-4-oxo-8-phenyl-3-[(pyridine-3-carbonylamino)methyl]-1H-quinoline-2-carboxylate is sourced from PubChem (CID 71212435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).