methyl 7-chloro-3-[(morpholine-4-carbonylamino)methyl]-4-oxo-1-phenylquinoline-2-carboxylate

C23H22ClN3O5 — CID 71208437

IUPACmethyl 7-chloro-3-[(morpholine-4-carbonylamino)methyl]-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCOC(=O)c1c(CNC(=O)N2CCOCC2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C23H22ClN3O5/c1-31-22(29)20-18(14-25-23(30)26-9-11-32-12-10-26)21(28)17-8-7-15(24)13-19(17)27(20)16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3,(H,25,30)
InChIKeyIUEOZIFILTXFAQ-UHFFFAOYSA-N
MW455.90 g/mol
LogP2.97
Rot. Bonds4

About methyl 7-chloro-3-[(morpholine-4-carbonylamino)methyl]-4-oxo-1-phenylquinoline-2-carboxylate

methyl 7-chloro-3-[(morpholine-4-carbonylamino)methyl]-4-oxo-1-phenylquinoline-2-carboxylate (PubChem CID 71208437) has the molecular formula C23H22ClN3O5 and a molecular weight of 455.90 g/mol. Its IUPAC name is methyl 7-chloro-3-[(morpholine-4-carbonylamino)methyl]-4-oxo-1-phenylquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-3-[(morpholine-4-carbonylamino)methyl]-4-oxo-1-phenylquinoline-2-carboxylate
PubChem CID71208437
Molecular FormulaC23H22ClN3O5
Molecular Weight455.90 g/mol
Exact Mass455.12
IUPAC Namemethyl 7-chloro-3-[(morpholine-4-carbonylamino)methyl]-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCOC(=O)c1c(CNC(=O)N2CCOCC2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C23H22ClN3O5/c1-31-22(29)20-18(14-25-23(30)26-9-11-32-12-10-26)21(28)17-8-7-15(24)13-19(17)27(20)16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3,(H,25,30)
InChIKeyIUEOZIFILTXFAQ-UHFFFAOYSA-N
XLogP2.97
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.90
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-3-[(morpholine-4-carbonylamino)methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The IUPAC name of methyl 7-chloro-3-[(morpholine-4-carbonylamino)methyl]-4-oxo-1-phenylquinoline-2-carboxylate (CID 71208437) is methyl 7-chloro-3-[(morpholine-4-carbonylamino)methyl]-4-oxo-1-phenylquinoline-2-carboxylate.
What is the SMILES notation for methyl 7-chloro-3-[(morpholine-4-carbonylamino)methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The canonical SMILES for methyl 7-chloro-3-[(morpholine-4-carbonylamino)methyl]-4-oxo-1-phenylquinoline-2-carboxylate is COC(=O)c1c(CNC(=O)N2CCOCC2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1.
What is the InChIKey of methyl 7-chloro-3-[(morpholine-4-carbonylamino)methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The InChIKey is IUEOZIFILTXFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O5/c1-31-22(29)20-18(14-25-23(30)26-9-11-32-12-10-26)21(28)17-8-7-15(24)13-19(17)27(20)16-5-3-2-4-6-16/h2-8,13H,9-12,14H2,1H3,(H,25,30).
What are the key properties of methyl 7-chloro-3-[(morpholine-4-carbonylamino)methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
methyl 7-chloro-3-[(morpholine-4-carbonylamino)methyl]-4-oxo-1-phenylquinoline-2-carboxylate has a molecular weight of 455.90 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-3-[(morpholine-4-carbonylamino)methyl]-4-oxo-1-phenylquinoline-2-carboxylate is sourced from PubChem (CID 71208437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).