methyl 3-[[1-(3-cyano-6-methoxyquinolin-4-yl)piperidine-4-carbonyl]amino]benzoate

C25H24N4O4 — CID 53002484

IUPACmethyl 3-[[1-(3-cyano-6-methoxyquinolin-4-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(OC)cc34)CC2)c1
InChIInChI=1S/C25H24N4O4/c1-32-20-6-7-22-21(13-20)23(18(14-26)15-27-22)29-10-8-16(9-11-29)24(30)28-19-5-3-4-17(12-19)25(31)33-2/h3-7,12-13,15-16H,8-11H2,1-2H3,(H,28,30)
InChIKeyGEARKECJOXCOPC-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.76
Rot. Bonds5

About methyl 3-[[1-(3-cyano-6-methoxyquinolin-4-yl)piperidine-4-carbonyl]amino]benzoate

methyl 3-[[1-(3-cyano-6-methoxyquinolin-4-yl)piperidine-4-carbonyl]amino]benzoate (PubChem CID 53002484) has the molecular formula C25H24N4O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is methyl 3-[[1-(3-cyano-6-methoxyquinolin-4-yl)piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[1-(3-cyano-6-methoxyquinolin-4-yl)piperidine-4-carbonyl]amino]benzoate
PubChem CID53002484
Molecular FormulaC25H24N4O4
Molecular Weight444.49 g/mol
Exact Mass444.18
IUPAC Namemethyl 3-[[1-(3-cyano-6-methoxyquinolin-4-yl)piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(OC)cc34)CC2)c1
InChIInChI=1S/C25H24N4O4/c1-32-20-6-7-22-21(13-20)23(18(14-26)15-27-22)29-10-8-16(9-11-29)24(30)28-19-5-3-4-17(12-19)25(31)33-2/h3-7,12-13,15-16H,8-11H2,1-2H3,(H,28,30)
InChIKeyGEARKECJOXCOPC-UHFFFAOYSA-N
XLogP3.76
TPSA104.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[1-(3-cyano-6-methoxyquinolin-4-yl)piperidine-4-carbonyl]amino]benzoate with MolForge

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Related Compounds

1-(3-cyano-6-methoxyquinolin-4-yl)-N-(3-ethylphenyl)piperidine-4-carboxamide
CID 53002478
1-(3-cyano-7-methoxyquinolin-4-yl)-N-phenylpiperidine-4-carboxamide
CID 53002509
1-(3-cyano-6-ethoxyquinolin-4-yl)-N-phenylpiperidine-4-carboxamide
CID 53002698
1-(3-cyano-7-methoxyquinolin-4-yl)-N-(3-methylsulfanylphenyl)piperidine-4-carboxamide
CID 53113699
N-(4-chlorophenyl)-1-(3-cyano-7-methoxyquinolin-4-yl)piperidine-4-carboxamide
CID 53002505
6-methoxy-4-[4-(piperidine-1-carbonyl)piperidin-1-yl]quinoline-3-carbonitrile
CID 53002458
1-(3-cyano-6-methoxyquinolin-4-yl)-N-[(2-methoxyphenyl)methyl]piperidine-4-carboxamide
CID 53002466
1-(3-cyano-6-fluoroquinolin-4-yl)-N-(3,4,5-trimethoxyphenyl)piperidine-4-carboxamide
CID 53113706
1-[3-cyano-6-(difluoromethoxy)quinolin-4-yl]-N-methylpiperidine-4-carboxamide
CID 96559315
1-(3-cyano-6-methylquinolin-4-yl)-N-(3,4-difluorophenyl)piperidine-4-carboxamide
CID 53002667
[1-(3-cyano-6-methoxyquinolin-4-yl)piperidin-4-yl]methyl dihydrogen phosphite
CID 154672957
1-(3-cyano-6-fluoroquinolin-4-yl)-N-(2,3-dihydro-1H-inden-5-yl)piperidine-4-carboxamide
CID 53002561

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(3-cyano-6-methoxyquinolin-4-yl)piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[1-(3-cyano-6-methoxyquinolin-4-yl)piperidine-4-carbonyl]amino]benzoate (CID 53002484) is methyl 3-[[1-(3-cyano-6-methoxyquinolin-4-yl)piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[1-(3-cyano-6-methoxyquinolin-4-yl)piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[1-(3-cyano-6-methoxyquinolin-4-yl)piperidine-4-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)C2CCN(c3c(C#N)cnc4ccc(OC)cc34)CC2)c1.
What is the InChIKey of methyl 3-[[1-(3-cyano-6-methoxyquinolin-4-yl)piperidine-4-carbonyl]amino]benzoate?
The InChIKey is GEARKECJOXCOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4/c1-32-20-6-7-22-21(13-20)23(18(14-26)15-27-22)29-10-8-16(9-11-29)24(30)28-19-5-3-4-17(12-19)25(31)33-2/h3-7,12-13,15-16H,8-11H2,1-2H3,(H,28,30).
What are the key properties of methyl 3-[[1-(3-cyano-6-methoxyquinolin-4-yl)piperidine-4-carbonyl]amino]benzoate?
methyl 3-[[1-(3-cyano-6-methoxyquinolin-4-yl)piperidine-4-carbonyl]amino]benzoate has a molecular weight of 444.49 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(3-cyano-6-methoxyquinolin-4-yl)piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 53002484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).