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

C25H26ClN3O4 — CID 123522145

IUPACmethyl 7-chloro-3-[(1-morpholin-4-ylpropylideneamino)methyl]-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCC/C(=N\Cc1c(C(=O)OC)n(-c2ccccc2)c2cc(Cl)ccc2c1=O)N1CCOCC1
InChIInChI=1S/C25H26ClN3O4/c1-3-22(28-11-13-33-14-12-28)27-16-20-23(25(31)32-2)29(18-7-5-4-6-8-18)21-15-17(26)9-10-19(21)24(20)30/h4-10,15H,3,11-14,16H2,1-2H3/b27-22+
InChIKeyDIOJTQSIFWTBHB-HPNDGRJYSA-N
MW467.95 g/mol
LogP4.07
Rot. Bonds5

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

methyl 7-chloro-3-[(1-morpholin-4-ylpropylideneamino)methyl]-4-oxo-1-phenylquinoline-2-carboxylate (PubChem CID 123522145) has the molecular formula C25H26ClN3O4 and a molecular weight of 467.95 g/mol. Its IUPAC name is methyl 7-chloro-3-[(1-morpholin-4-ylpropylideneamino)methyl]-4-oxo-1-phenylquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-3-[(1-morpholin-4-ylpropylideneamino)methyl]-4-oxo-1-phenylquinoline-2-carboxylate
PubChem CID123522145
Molecular FormulaC25H26ClN3O4
Molecular Weight467.95 g/mol
Exact Mass467.16
IUPAC Namemethyl 7-chloro-3-[(1-morpholin-4-ylpropylideneamino)methyl]-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCC/C(=N\Cc1c(C(=O)OC)n(-c2ccccc2)c2cc(Cl)ccc2c1=O)N1CCOCC1
InChIInChI=1S/C25H26ClN3O4/c1-3-22(28-11-13-33-14-12-28)27-16-20-23(25(31)32-2)29(18-7-5-4-6-8-18)21-15-17(26)9-10-19(21)24(20)30/h4-10,15H,3,11-14,16H2,1-2H3/b27-22+
InChIKeyDIOJTQSIFWTBHB-HPNDGRJYSA-N
XLogP4.07
TPSA73.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.95
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-3-[(1-morpholin-4-ylpropylideneamino)methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The IUPAC name of methyl 7-chloro-3-[(1-morpholin-4-ylpropylideneamino)methyl]-4-oxo-1-phenylquinoline-2-carboxylate (CID 123522145) is methyl 7-chloro-3-[(1-morpholin-4-ylpropylideneamino)methyl]-4-oxo-1-phenylquinoline-2-carboxylate.
What is the SMILES notation for methyl 7-chloro-3-[(1-morpholin-4-ylpropylideneamino)methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The canonical SMILES for methyl 7-chloro-3-[(1-morpholin-4-ylpropylideneamino)methyl]-4-oxo-1-phenylquinoline-2-carboxylate is CC/C(=N\Cc1c(C(=O)OC)n(-c2ccccc2)c2cc(Cl)ccc2c1=O)N1CCOCC1.
What is the InChIKey of methyl 7-chloro-3-[(1-morpholin-4-ylpropylideneamino)methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The InChIKey is DIOJTQSIFWTBHB-HPNDGRJYSA-N. The full InChI is InChI=1S/C25H26ClN3O4/c1-3-22(28-11-13-33-14-12-28)27-16-20-23(25(31)32-2)29(18-7-5-4-6-8-18)21-15-17(26)9-10-19(21)24(20)30/h4-10,15H,3,11-14,16H2,1-2H3/b27-22+.
What are the key properties of methyl 7-chloro-3-[(1-morpholin-4-ylpropylideneamino)methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
methyl 7-chloro-3-[(1-morpholin-4-ylpropylideneamino)methyl]-4-oxo-1-phenylquinoline-2-carboxylate has a molecular weight of 467.95 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-3-[(1-morpholin-4-ylpropylideneamino)methyl]-4-oxo-1-phenylquinoline-2-carboxylate is sourced from PubChem (CID 123522145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).