methyl 7-chloro-3-[[[4-(methylcarbamoyl)benzoyl]amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate

C27H22ClN3O5 — CID 71208279

IUPACmethyl 7-chloro-3-[[[4-(methylcarbamoyl)benzoyl]amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCNC(=O)c1ccc(C(=O)NCc2c(C(=O)OC)n(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C27H22ClN3O5/c1-29-25(33)16-8-10-17(11-9-16)26(34)30-15-21-23(27(35)36-2)31(19-6-4-3-5-7-19)22-14-18(28)12-13-20(22)24(21)32/h3-14H,15H2,1-2H3,(H,29,33)(H,30,34)
InChIKeyFJRXHLLDTDWLED-UHFFFAOYSA-N
MW503.94 g/mol
LogP3.72
Rot. Bonds6

About methyl 7-chloro-3-[[[4-(methylcarbamoyl)benzoyl]amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate

methyl 7-chloro-3-[[[4-(methylcarbamoyl)benzoyl]amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate (PubChem CID 71208279) has the molecular formula C27H22ClN3O5 and a molecular weight of 503.94 g/mol. Its IUPAC name is methyl 7-chloro-3-[[[4-(methylcarbamoyl)benzoyl]amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-3-[[[4-(methylcarbamoyl)benzoyl]amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
PubChem CID71208279
Molecular FormulaC27H22ClN3O5
Molecular Weight503.94 g/mol
Exact Mass503.12
IUPAC Namemethyl 7-chloro-3-[[[4-(methylcarbamoyl)benzoyl]amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCNC(=O)c1ccc(C(=O)NCc2c(C(=O)OC)n(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1
InChIInChI=1S/C27H22ClN3O5/c1-29-25(33)16-8-10-17(11-9-16)26(34)30-15-21-23(27(35)36-2)31(19-6-4-3-5-7-19)22-14-18(28)12-13-20(22)24(21)32/h3-14H,15H2,1-2H3,(H,29,33)(H,30,34)
InChIKeyFJRXHLLDTDWLED-UHFFFAOYSA-N
XLogP3.72
TPSA106.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.94
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-3-[[[4-(methylcarbamoyl)benzoyl]amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The IUPAC name of methyl 7-chloro-3-[[[4-(methylcarbamoyl)benzoyl]amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate (CID 71208279) is methyl 7-chloro-3-[[[4-(methylcarbamoyl)benzoyl]amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate.
What is the SMILES notation for methyl 7-chloro-3-[[[4-(methylcarbamoyl)benzoyl]amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The canonical SMILES for methyl 7-chloro-3-[[[4-(methylcarbamoyl)benzoyl]amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate is CNC(=O)c1ccc(C(=O)NCc2c(C(=O)OC)n(-c3ccccc3)c3cc(Cl)ccc3c2=O)cc1.
What is the InChIKey of methyl 7-chloro-3-[[[4-(methylcarbamoyl)benzoyl]amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The InChIKey is FJRXHLLDTDWLED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O5/c1-29-25(33)16-8-10-17(11-9-16)26(34)30-15-21-23(27(35)36-2)31(19-6-4-3-5-7-19)22-14-18(28)12-13-20(22)24(21)32/h3-14H,15H2,1-2H3,(H,29,33)(H,30,34).
What are the key properties of methyl 7-chloro-3-[[[4-(methylcarbamoyl)benzoyl]amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
methyl 7-chloro-3-[[[4-(methylcarbamoyl)benzoyl]amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate has a molecular weight of 503.94 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-3-[[[4-(methylcarbamoyl)benzoyl]amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate is sourced from PubChem (CID 71208279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).