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

C26H26ClN3O5 — CID 71209084

IUPACmethyl 3-[[(1-acetylpiperidine-4-carbonyl)amino]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCOC(=O)c1c(CNC(=O)C2CCN(C(C)=O)CC2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C26H26ClN3O5/c1-16(31)29-12-10-17(11-13-29)25(33)28-15-21-23(26(34)35-2)30(19-6-4-3-5-7-19)22-14-18(27)8-9-20(22)24(21)32/h3-9,14,17H,10-13,15H2,1-2H3,(H,28,33)
InChIKeyRGLQEJOYNBZJKI-UHFFFAOYSA-N
MW495.96 g/mol
LogP3.31
Rot. Bonds5

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

methyl 3-[[(1-acetylpiperidine-4-carbonyl)amino]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate (PubChem CID 71209084) has the molecular formula C26H26ClN3O5 and a molecular weight of 495.96 g/mol. Its IUPAC name is methyl 3-[[(1-acetylpiperidine-4-carbonyl)amino]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(1-acetylpiperidine-4-carbonyl)amino]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
PubChem CID71209084
Molecular FormulaC26H26ClN3O5
Molecular Weight495.96 g/mol
Exact Mass495.16
IUPAC Namemethyl 3-[[(1-acetylpiperidine-4-carbonyl)amino]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCOC(=O)c1c(CNC(=O)C2CCN(C(C)=O)CC2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C26H26ClN3O5/c1-16(31)29-12-10-17(11-13-29)25(33)28-15-21-23(26(34)35-2)30(19-6-4-3-5-7-19)22-14-18(27)8-9-20(22)24(21)32/h3-9,14,17H,10-13,15H2,1-2H3,(H,28,33)
InChIKeyRGLQEJOYNBZJKI-UHFFFAOYSA-N
XLogP3.31
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.96
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-[[(1-acetylpiperidine-4-carbonyl)amino]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate with MolForge

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Related Compounds

methyl 7-chloro-3-[[(4-methoxycarbonylbenzoyl)amino]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
CID 71208523
methyl 7-chloro-3-ethyl-4-oxo-1-phenylquinoline-2-carboxylate
CID 118601550
methyl 7-chloro-4-oxo-1-phenyl-3-[[(4-sulfamoylbenzoyl)amino]methyl]quinoline-2-carboxylate
CID 71208509
methyl 3-[(4-acetamidophenyl)methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate
CID 59846264
(7-chloro-2-methoxycarbonyl-4-oxo-1-phenylquinolin-3-yl)methylimino-iminoazanium
CID 123768763
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-4-oxo-1-phenyl-3-[(4-sulfamoylphenyl)methyl]quinoline-2-carboxylate
CID 59846273
N-[[7-chloro-2-(1-methoxyethenyl)-4-oxo-1-phenylquinolin-3-yl]methyl]-4-methylsulfonylbenzamide
CID 118601600
methyl 7-chloro-3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylphenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
CID 59846263
methyl 7-chloro-3-[[4-(1-hydroxypropan-2-ylsulfonyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
CID 59846246
methyl 7-chloro-3-[[4-(2,3-dihydroxypropylcarbamoyl)phenyl]methyl]-4-oxo-1-phenylquinoline-2-carboxylate
CID 59846242
7-chloro-N,N-dimethyl-3-[[[(2E)-2-(methylaminomethylidene)but-3-enoyl]amino]methyl]-4-oxo-1-phenylquinoline-2-carboxamide
CID 118601565

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1-acetylpiperidine-4-carbonyl)amino]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate?
The IUPAC name of methyl 3-[[(1-acetylpiperidine-4-carbonyl)amino]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate (CID 71209084) is methyl 3-[[(1-acetylpiperidine-4-carbonyl)amino]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate.
What is the SMILES notation for methyl 3-[[(1-acetylpiperidine-4-carbonyl)amino]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate?
The canonical SMILES for methyl 3-[[(1-acetylpiperidine-4-carbonyl)amino]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate is COC(=O)c1c(CNC(=O)C2CCN(C(C)=O)CC2)c(=O)c2ccc(Cl)cc2n1-c1ccccc1.
What is the InChIKey of methyl 3-[[(1-acetylpiperidine-4-carbonyl)amino]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate?
The InChIKey is RGLQEJOYNBZJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN3O5/c1-16(31)29-12-10-17(11-13-29)25(33)28-15-21-23(26(34)35-2)30(19-6-4-3-5-7-19)22-14-18(27)8-9-20(22)24(21)32/h3-9,14,17H,10-13,15H2,1-2H3,(H,28,33).
What are the key properties of methyl 3-[[(1-acetylpiperidine-4-carbonyl)amino]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate?
methyl 3-[[(1-acetylpiperidine-4-carbonyl)amino]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate has a molecular weight of 495.96 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1-acetylpiperidine-4-carbonyl)amino]methyl]-7-chloro-4-oxo-1-phenylquinoline-2-carboxylate is sourced from PubChem (CID 71209084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).