[7-chloro-3-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate

C27H23ClN2O7 — CID 118597234

IUPAC[7-chloro-3-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate
SMILESCOC(=O)Oc1c(CNC(=O)c2ccc(OC)c(OC)c2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C27H23ClN2O7/c1-34-22-12-9-16(13-23(22)35-2)25(32)29-15-20-24(31)19-11-10-17(28)14-21(19)30(18-7-5-4-6-8-18)26(20)37-27(33)36-3/h4-14H,15H2,1-3H3,(H,29,32)
InChIKeyVIFYWOHFSYIPQF-UHFFFAOYSA-N
MW522.94 g/mol
LogP4.74
Rot. Bonds7

About [7-chloro-3-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate

[7-chloro-3-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate (PubChem CID 118597234) has the molecular formula C27H23ClN2O7 and a molecular weight of 522.94 g/mol. Its IUPAC name is [7-chloro-3-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate.

Molecular Properties

Compound Name[7-chloro-3-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate
PubChem CID118597234
Molecular FormulaC27H23ClN2O7
Molecular Weight522.94 g/mol
Exact Mass522.12
IUPAC Name[7-chloro-3-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate
SMILESCOC(=O)Oc1c(CNC(=O)c2ccc(OC)c(OC)c2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C27H23ClN2O7/c1-34-22-12-9-16(13-23(22)35-2)25(32)29-15-20-24(31)19-11-10-17(28)14-21(19)30(18-7-5-4-6-8-18)26(20)37-27(33)36-3/h4-14H,15H2,1-3H3,(H,29,32)
InChIKeyVIFYWOHFSYIPQF-UHFFFAOYSA-N
XLogP4.74
TPSA105.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.94
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

[3-[(1,3-benzothiazole-5-carbonylamino)methyl]-7-chloro-4-oxo-1-phenylquinolin-2-yl] methyl carbonate
CID 118597183
[7-chloro-3-[[(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] N,N-dimethylcarbamate
CID 118597224
methyl 7-chloro-3-[[(4-methoxycarbonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
CID 71208523
[7-chloro-3-[[methyl-(4-methylsulfonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate
CID 118597138
7-chloro-3-[[(6-chloropyridine-3-carbonyl)amino]methyl]-N,N-dimethyl-4-oxo-1-phenylquinoline-2-carboxamide
CID 71811128
N-[[7-chloro-2-(1-methoxyethenyl)-4-oxo-1-phenylquinolin-3-yl]methyl]-4-methylsulfonylbenzamide
CID 118601600
methyl 7-chloro-4-oxo-1-phenyl-3-[[(4-sulfamoylbenzoyl)amino]methyl]quinoline-2-carboxylate
CID 71208509
methyl 7-chloro-3-[[[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
CID 71208521
methyl 7-chloro-3-ethyl-4-oxo-1-phenylquinoline-2-carboxylate
CID 118601550
N-[(2-acetyl-7-chloro-4-oxo-1-phenylquinolin-3-yl)methyl]-4-(1H-pyrazol-5-yl)benzamide
CID 71229739
methyl 7-chloro-3-[[4-(methylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
CID 59846189
methyl 7-chloro-3-[[4-(2,3-dihydroxypropylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
CID 59846242

Frequently Asked Questions

What is the IUPAC name of [7-chloro-3-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate?
The IUPAC name of [7-chloro-3-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate (CID 118597234) is [7-chloro-3-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate.
What is the SMILES notation for [7-chloro-3-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate?
The canonical SMILES for [7-chloro-3-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate is COC(=O)Oc1c(CNC(=O)c2ccc(OC)c(OC)c2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1.
What is the InChIKey of [7-chloro-3-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate?
The InChIKey is VIFYWOHFSYIPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN2O7/c1-34-22-12-9-16(13-23(22)35-2)25(32)29-15-20-24(31)19-11-10-17(28)14-21(19)30(18-7-5-4-6-8-18)26(20)37-27(33)36-3/h4-14H,15H2,1-3H3,(H,29,32).
What are the key properties of [7-chloro-3-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate?
[7-chloro-3-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate has a molecular weight of 522.94 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-3-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-oxo-1-phenylquinolin-2-yl] methyl carbonate is sourced from PubChem (CID 118597234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).