[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate

C27H25N3O5 — CID 46676207

IUPAC[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate
SMILESCOc1ccc2nc(C)c(C(=O)OCC(=O)c3cc(C)n(NC(=O)c4ccccc4)c3C)cc2c1
InChIInChI=1S/C27H25N3O5/c1-16-12-23(18(3)30(16)29-26(32)19-8-6-5-7-9-19)25(31)15-35-27(33)22-14-20-13-21(34-4)10-11-24(20)28-17(22)2/h5-14H,15H2,1-4H3,(H,29,32)
InChIKeyAFSFLUBIYKPQCP-UHFFFAOYSA-N
MW471.51 g/mol
LogP4.39
Rot. Bonds7

About [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate

[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate (PubChem CID 46676207) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate.

Molecular Properties

Compound Name[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate
PubChem CID46676207
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC Name[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate
SMILESCOc1ccc2nc(C)c(C(=O)OCC(=O)c3cc(C)n(NC(=O)c4ccccc4)c3C)cc2c1
InChIInChI=1S/C27H25N3O5/c1-16-12-23(18(3)30(16)29-26(32)19-8-6-5-7-9-19)25(31)15-35-27(33)22-14-20-13-21(34-4)10-11-24(20)28-17(22)2/h5-14H,15H2,1-4H3,(H,29,32)
InChIKeyAFSFLUBIYKPQCP-UHFFFAOYSA-N
XLogP4.39
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate with MolForge

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Related Compounds

[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 1-benzyltriazole-4-carboxylate
CID 55640598
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate
CID 37235552
[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55405500
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate
CID 46676241
N-[1-(6-methoxy-2-methylquinoline-3-carbonyl)piperidin-4-yl]benzamide
CID 34424258
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate
CID 37235447
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 2,3-dimethylquinoxaline-6-carboxylate
CID 8657144
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 6-methoxy-2-methylquinoline-3-carboxylate
CID 41022666
[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 46794771
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate
CID 37235929
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 7726496
[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135902951

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate?
The IUPAC name of [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate (CID 46676207) is [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate.
What is the SMILES notation for [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate?
The canonical SMILES for [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate is COc1ccc2nc(C)c(C(=O)OCC(=O)c3cc(C)n(NC(=O)c4ccccc4)c3C)cc2c1.
What is the InChIKey of [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate?
The InChIKey is AFSFLUBIYKPQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-16-12-23(18(3)30(16)29-26(32)19-8-6-5-7-9-19)25(31)15-35-27(33)22-14-20-13-21(34-4)10-11-24(20)28-17(22)2/h5-14H,15H2,1-4H3,(H,29,32).
What are the key properties of [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate?
[2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate has a molecular weight of 471.51 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzamido-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 6-methoxy-2-methylquinoline-3-carboxylate is sourced from PubChem (CID 46676207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).