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

C29H26ClN3O5 — CID 71208515

IUPACmethyl 7-chloro-3-[[(4-morpholin-4-ylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCOC(=O)c1c(CNC(=O)c2ccc(N3CCOCC3)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C29H26ClN3O5/c1-37-29(36)26-24(18-31-28(35)19-7-10-21(11-8-19)32-13-15-38-16-14-32)27(34)23-12-9-20(30)17-25(23)33(26)22-5-3-2-4-6-22/h2-12,17H,13-16,18H2,1H3,(H,31,35)
InChIKeyLTLSHRFEMRBDIF-UHFFFAOYSA-N
MW532.00 g/mol
LogP4.20
Rot. Bonds6

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

methyl 7-chloro-3-[[(4-morpholin-4-ylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate (PubChem CID 71208515) has the molecular formula C29H26ClN3O5 and a molecular weight of 532.00 g/mol. Its IUPAC name is methyl 7-chloro-3-[[(4-morpholin-4-ylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-3-[[(4-morpholin-4-ylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
PubChem CID71208515
Molecular FormulaC29H26ClN3O5
Molecular Weight532.00 g/mol
Exact Mass531.16
IUPAC Namemethyl 7-chloro-3-[[(4-morpholin-4-ylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCOC(=O)c1c(CNC(=O)c2ccc(N3CCOCC3)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C29H26ClN3O5/c1-37-29(36)26-24(18-31-28(35)19-7-10-21(11-8-19)32-13-15-38-16-14-32)27(34)23-12-9-20(30)17-25(23)33(26)22-5-3-2-4-6-22/h2-12,17H,13-16,18H2,1H3,(H,31,35)
InChIKeyLTLSHRFEMRBDIF-UHFFFAOYSA-N
XLogP4.20
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.00
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-3-[[(4-morpholin-4-ylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The IUPAC name of methyl 7-chloro-3-[[(4-morpholin-4-ylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate (CID 71208515) is methyl 7-chloro-3-[[(4-morpholin-4-ylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate.
What is the SMILES notation for methyl 7-chloro-3-[[(4-morpholin-4-ylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The canonical SMILES for methyl 7-chloro-3-[[(4-morpholin-4-ylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate is COC(=O)c1c(CNC(=O)c2ccc(N3CCOCC3)cc2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1.
What is the InChIKey of methyl 7-chloro-3-[[(4-morpholin-4-ylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The InChIKey is LTLSHRFEMRBDIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN3O5/c1-37-29(36)26-24(18-31-28(35)19-7-10-21(11-8-19)32-13-15-38-16-14-32)27(34)23-12-9-20(30)17-25(23)33(26)22-5-3-2-4-6-22/h2-12,17H,13-16,18H2,1H3,(H,31,35).
What are the key properties of methyl 7-chloro-3-[[(4-morpholin-4-ylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
methyl 7-chloro-3-[[(4-morpholin-4-ylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate has a molecular weight of 532.00 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-3-[[(4-morpholin-4-ylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate is sourced from PubChem (CID 71208515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).