6-[[4-[C-methyl-N-[[6-methyl-2-(4-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]carbonimidoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C36H36N4O5 — CID 171316391

IUPAC6-[[4-[C-methyl-N-[[6-methyl-2-(4-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]carbonimidoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(=NNC(=O)c1cc(-c2ccc(OC(C)C)cc2)nc2ccc(C)cc12)c1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1
InChIInChI=1S/C36H36N4O5/c1-21(2)45-27-16-12-25(13-17-27)33-20-31(30-19-22(3)9-18-32(30)38-33)35(42)40-39-23(4)24-10-14-26(15-11-24)37-34(41)28-7-5-6-8-29(28)36(43)44/h5-6,9-21,28-29H,7-8H2,1-4H3,(H,37,41)(H,40,42)(H,43,44)
InChIKeyOCJZXWKIBUMTER-UHFFFAOYSA-N
MW604.71 g/mol
LogP6.76
Rot. Bonds9

About 6-[[4-[C-methyl-N-[[6-methyl-2-(4-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]carbonimidoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[4-[C-methyl-N-[[6-methyl-2-(4-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]carbonimidoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 171316391) has the molecular formula C36H36N4O5 and a molecular weight of 604.71 g/mol. Its IUPAC name is 6-[[4-[C-methyl-N-[[6-methyl-2-(4-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]carbonimidoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[4-[C-methyl-N-[[6-methyl-2-(4-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]carbonimidoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID171316391
Molecular FormulaC36H36N4O5
Molecular Weight604.71 g/mol
Exact Mass604.27
IUPAC Name6-[[4-[C-methyl-N-[[6-methyl-2-(4-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]carbonimidoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(=NNC(=O)c1cc(-c2ccc(OC(C)C)cc2)nc2ccc(C)cc12)c1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1
InChIInChI=1S/C36H36N4O5/c1-21(2)45-27-16-12-25(13-17-27)33-20-31(30-19-22(3)9-18-32(30)38-33)35(42)40-39-23(4)24-10-14-26(15-11-24)37-34(41)28-7-5-6-8-29(28)36(43)44/h5-6,9-21,28-29H,7-8H2,1-4H3,(H,37,41)(H,40,42)(H,43,44)
InChIKeyOCJZXWKIBUMTER-UHFFFAOYSA-N
XLogP6.76
TPSA129.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.71
LogP ≤ 56.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-[[4-[C-methyl-N-[[6-methyl-2-(4-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]carbonimidoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid with MolForge

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Related Compounds

N-[(Z)-1-(2,5-dihydroxyphenyl)ethylideneamino]-6-methyl-2-(4-propan-2-yloxyphenyl)quinoline-4-carboxamide
CID 135907320
N-[(Z)-1-(4-propan-2-yloxyphenyl)ethylideneamino]-2-(4-propan-2-ylphenyl)quinoline-4-carboxamide
CID 6166144
2-(4-acetamidophenyl)-N-(4-methoxyphenyl)-6-methylquinoline-4-carboxamide
CID 46375324
2-(4-methylphenyl)-N-[(Z)-1-phenylethylideneamino]quinoline-4-carboxamide
CID 6092876
N-[1-[4-(furan-2-carbonylamino)phenyl]ethylideneamino]-2-(4-propan-2-ylphenyl)quinoline-4-carboxamide
CID 5146403
2-phenyl-N-[1-(4-phenylphenyl)ethylideneamino]quinoline-4-carboxamide
CID 3752966
8-chloro-2-(4-ethylphenyl)-N-[(E)-1-(4-propan-2-yloxyphenyl)ethylideneamino]quinoline-4-carboxamide
CID 17338089
N-[1-(4-chlorophenyl)ethylideneamino]-2-(4-methylphenyl)quinoline-4-carboxamide
CID 5006267
2-(4-fluorophenyl)-6-methyl-N-(4-methylphenyl)quinoline-4-carboxamide
CID 42749727
N-[1-[4-(cyclobutanecarbonylamino)phenyl]ethylideneamino]-2-(3,4-dichlorophenyl)quinoline-4-carboxamide
CID 5045590
2-(4-acetamidophenyl)-N-(3-acetylphenyl)-6-methylquinoline-4-carboxamide
CID 46375355
2-(4-chlorophenyl)-N-[1-[4-(furan-2-carbonylamino)phenyl]ethylideneamino]quinoline-4-carboxamide
CID 5198522

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[C-methyl-N-[[6-methyl-2-(4-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]carbonimidoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[4-[C-methyl-N-[[6-methyl-2-(4-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]carbonimidoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 171316391) is 6-[[4-[C-methyl-N-[[6-methyl-2-(4-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]carbonimidoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[4-[C-methyl-N-[[6-methyl-2-(4-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]carbonimidoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[4-[C-methyl-N-[[6-methyl-2-(4-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]carbonimidoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is CC(=NNC(=O)c1cc(-c2ccc(OC(C)C)cc2)nc2ccc(C)cc12)c1ccc(NC(=O)C2CC=CCC2C(=O)O)cc1.
What is the InChIKey of 6-[[4-[C-methyl-N-[[6-methyl-2-(4-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]carbonimidoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is OCJZXWKIBUMTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N4O5/c1-21(2)45-27-16-12-25(13-17-27)33-20-31(30-19-22(3)9-18-32(30)38-33)35(42)40-39-23(4)24-10-14-26(15-11-24)37-34(41)28-7-5-6-8-29(28)36(43)44/h5-6,9-21,28-29H,7-8H2,1-4H3,(H,37,41)(H,40,42)(H,43,44).
What are the key properties of 6-[[4-[C-methyl-N-[[6-methyl-2-(4-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]carbonimidoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[4-[C-methyl-N-[[6-methyl-2-(4-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]carbonimidoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 604.71 g/mol, XLogP of 6.76, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-[C-methyl-N-[[6-methyl-2-(4-propan-2-yloxyphenyl)quinoline-4-carbonyl]amino]carbonimidoyl]phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 171316391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).