2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[3-(5-methyl-1,3-oxazol-2-yl)propylcarbamoyl]phenyl]quinoline-4-carboxamide

C32H29ClN4O3 — CID 177320262

IUPAC2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[3-(5-methyl-1,3-oxazol-2-yl)propylcarbamoyl]phenyl]quinoline-4-carboxamide
SMILESCc1cc(C)c2nc(-c3ccccc3Cl)cc(C(=O)Nc3ccc(C(=O)NCCCc4ncc(C)o4)cc3)c2c1
InChIInChI=1S/C32H29ClN4O3/c1-19-15-20(2)30-25(16-19)26(17-28(37-30)24-7-4-5-8-27(24)33)32(39)36-23-12-10-22(11-13-23)31(38)34-14-6-9-29-35-18-21(3)40-29/h4-5,7-8,10-13,15-18H,6,9,14H2,1-3H3,(H,34,38)(H,36,39)
InChIKeyCWPUOTGVVNFQFG-UHFFFAOYSA-N
MW553.06 g/mol
LogP7.08
Rot. Bonds8

About 2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[3-(5-methyl-1,3-oxazol-2-yl)propylcarbamoyl]phenyl]quinoline-4-carboxamide

2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[3-(5-methyl-1,3-oxazol-2-yl)propylcarbamoyl]phenyl]quinoline-4-carboxamide (PubChem CID 177320262) has the molecular formula C32H29ClN4O3 and a molecular weight of 553.06 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[3-(5-methyl-1,3-oxazol-2-yl)propylcarbamoyl]phenyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[3-(5-methyl-1,3-oxazol-2-yl)propylcarbamoyl]phenyl]quinoline-4-carboxamide
PubChem CID177320262
Molecular FormulaC32H29ClN4O3
Molecular Weight553.06 g/mol
Exact Mass552.19
IUPAC Name2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[3-(5-methyl-1,3-oxazol-2-yl)propylcarbamoyl]phenyl]quinoline-4-carboxamide
SMILESCc1cc(C)c2nc(-c3ccccc3Cl)cc(C(=O)Nc3ccc(C(=O)NCCCc4ncc(C)o4)cc3)c2c1
InChIInChI=1S/C32H29ClN4O3/c1-19-15-20(2)30-25(16-19)26(17-28(37-30)24-7-4-5-8-27(24)33)32(39)36-23-12-10-22(11-13-23)31(38)34-14-6-9-29-35-18-21(3)40-29/h4-5,7-8,10-13,15-18H,6,9,14H2,1-3H3,(H,34,38)(H,36,39)
InChIKeyCWPUOTGVVNFQFG-UHFFFAOYSA-N
XLogP7.08
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.06
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6,8-dimethyl-N-[4-[3-(5-methyl-1,3-oxazol-2-yl)propylcarbamoyl]phenyl]-2-pyridin-3-ylquinoline-4-carboxamide
CID 177320073
2-(2-chlorophenyl)-N-[4-(2-hydroxyprop-2-enylcarbamoyl)phenyl]-6,8-dimethylquinoline-4-carboxamide
CID 177319795
2-(2-chlorophenyl)-6,8-dimethyl-N-[5-[2-(2-methyl-1,3-oxazol-5-yl)ethylcarbamoyl]-2-pyridinyl]quinoline-4-carboxamide
CID 177319702
4-[1-[2-(2-chlorophenyl)-6,8-dimethylquinolin-4-yl]ethenylamino]-2-fluoro-N-methyl-N-[2-(5-methyl-1,3-oxazol-2-yl)ethyl]benzamide
CID 177320011
CID 177319650
CID 177319650
2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[[(E)-C-methyl-N-[(E)-3-methylbutan-2-ylideneamino]carbonimidoyl]carbamoyl]phenyl]quinoline-4-carboxamide
CID 177319891
2-(2-chlorophenyl)-N-[3-fluoro-4-[2-(3-methyl-1,2-oxazol-5-yl)ethylcarbamoyl]phenyl]-6,8-dimethylquinoline-4-carboxamide
CID 177319759
2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[methyl-[3-(propan-2-ylideneamino)oxybut-3-enyl]carbamoyl]phenyl]quinoline-4-carboxamide
CID 177320138
N-[4-[[(Z)-5-amino-3-oxohex-4-enyl]carbamoyl]phenyl]-6,8-dimethyl-2-pyridin-3-ylquinoline-4-carboxamide
CID 177320068
N-[4-[(2-aminocyclohexene-1-carbonyl)carbamoyl]phenyl]-6,8-dimethyl-2-(2-methylphenyl)quinoline-4-carboxamide
CID 177319699
6,8-dimethyl-N-[4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]phenyl]-2-pyridin-2-ylquinoline-4-carboxamide
CID 177319770
methyl 4-[(6,8-dimethyl-2-pyridin-2-ylquinoline-4-carbonyl)amino]benzoate
CID 177319819

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[3-(5-methyl-1,3-oxazol-2-yl)propylcarbamoyl]phenyl]quinoline-4-carboxamide?
The IUPAC name of 2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[3-(5-methyl-1,3-oxazol-2-yl)propylcarbamoyl]phenyl]quinoline-4-carboxamide (CID 177320262) is 2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[3-(5-methyl-1,3-oxazol-2-yl)propylcarbamoyl]phenyl]quinoline-4-carboxamide.
What is the SMILES notation for 2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[3-(5-methyl-1,3-oxazol-2-yl)propylcarbamoyl]phenyl]quinoline-4-carboxamide?
The canonical SMILES for 2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[3-(5-methyl-1,3-oxazol-2-yl)propylcarbamoyl]phenyl]quinoline-4-carboxamide is Cc1cc(C)c2nc(-c3ccccc3Cl)cc(C(=O)Nc3ccc(C(=O)NCCCc4ncc(C)o4)cc3)c2c1.
What is the InChIKey of 2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[3-(5-methyl-1,3-oxazol-2-yl)propylcarbamoyl]phenyl]quinoline-4-carboxamide?
The InChIKey is CWPUOTGVVNFQFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN4O3/c1-19-15-20(2)30-25(16-19)26(17-28(37-30)24-7-4-5-8-27(24)33)32(39)36-23-12-10-22(11-13-23)31(38)34-14-6-9-29-35-18-21(3)40-29/h4-5,7-8,10-13,15-18H,6,9,14H2,1-3H3,(H,34,38)(H,36,39).
What are the key properties of 2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[3-(5-methyl-1,3-oxazol-2-yl)propylcarbamoyl]phenyl]quinoline-4-carboxamide?
2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[3-(5-methyl-1,3-oxazol-2-yl)propylcarbamoyl]phenyl]quinoline-4-carboxamide has a molecular weight of 553.06 g/mol, XLogP of 7.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[3-(5-methyl-1,3-oxazol-2-yl)propylcarbamoyl]phenyl]quinoline-4-carboxamide is sourced from PubChem (CID 177320262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).