N-[4-[(2-aminocyclohexene-1-carbonyl)carbamoyl]phenyl]-6,8-dimethyl-2-(2-methylphenyl)quinoline-4-carboxamide

C33H32N4O3 — CID 177319699

IUPACN-[4-[(2-aminocyclohexene-1-carbonyl)carbamoyl]phenyl]-6,8-dimethyl-2-(2-methylphenyl)quinoline-4-carboxamide
SMILESCc1cc(C)c2nc(-c3ccccc3C)cc(C(=O)Nc3ccc(C(=O)NC(=O)C4=C(N)CCCC4)cc3)c2c1
InChIInChI=1S/C33H32N4O3/c1-19-16-21(3)30-26(17-19)27(18-29(36-30)24-9-5-4-8-20(24)2)33(40)35-23-14-12-22(13-15-23)31(38)37-32(39)25-10-6-7-11-28(25)34/h4-5,8-9,12-18H,6-7,10-11,34H2,1-3H3,(H,35,40)(H,37,38,39)
InChIKeyJUSAPVDHVNTJLG-UHFFFAOYSA-N
MW532.64 g/mol
LogP6.12
Rot. Bonds5

About N-[4-[(2-aminocyclohexene-1-carbonyl)carbamoyl]phenyl]-6,8-dimethyl-2-(2-methylphenyl)quinoline-4-carboxamide

N-[4-[(2-aminocyclohexene-1-carbonyl)carbamoyl]phenyl]-6,8-dimethyl-2-(2-methylphenyl)quinoline-4-carboxamide (PubChem CID 177319699) has the molecular formula C33H32N4O3 and a molecular weight of 532.64 g/mol. Its IUPAC name is N-[4-[(2-aminocyclohexene-1-carbonyl)carbamoyl]phenyl]-6,8-dimethyl-2-(2-methylphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[4-[(2-aminocyclohexene-1-carbonyl)carbamoyl]phenyl]-6,8-dimethyl-2-(2-methylphenyl)quinoline-4-carboxamide
PubChem CID177319699
Molecular FormulaC33H32N4O3
Molecular Weight532.64 g/mol
Exact Mass532.25
IUPAC NameN-[4-[(2-aminocyclohexene-1-carbonyl)carbamoyl]phenyl]-6,8-dimethyl-2-(2-methylphenyl)quinoline-4-carboxamide
SMILESCc1cc(C)c2nc(-c3ccccc3C)cc(C(=O)Nc3ccc(C(=O)NC(=O)C4=C(N)CCCC4)cc3)c2c1
InChIInChI=1S/C33H32N4O3/c1-19-16-21(3)30-26(17-19)27(18-29(36-30)24-9-5-4-8-20(24)2)33(40)35-23-14-12-22(13-15-23)31(38)37-32(39)25-10-6-7-11-28(25)34/h4-5,8-9,12-18H,6-7,10-11,34H2,1-3H3,(H,35,40)(H,37,38,39)
InChIKeyJUSAPVDHVNTJLG-UHFFFAOYSA-N
XLogP6.12
TPSA114.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.64
LogP ≤ 56.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chlorophenyl)-N-[4-(2-hydroxyprop-2-enylcarbamoyl)phenyl]-6,8-dimethylquinoline-4-carboxamide
CID 177319795
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
methyl 4-[(6,8-dimethyl-2-pyridin-2-ylquinoline-4-carbonyl)amino]benzoate
CID 177319819
2-(2-chlorophenyl)-6,8-dimethyl-N-[4-[3-(5-methyl-1,3-oxazol-2-yl)propylcarbamoyl]phenyl]quinoline-4-carboxamide
CID 177320262
8-chloro-2-(2-methylphenyl)-N-pyridin-4-ylquinoline-4-carboxamide
CID 17371730
2-(2-methylphenyl)-N-[3-[[2-(2-methylphenyl)quinoline-4-carbonyl]amino]phenyl]quinoline-4-carboxamide
CID 3276867
6,8-dimethyl-N-[4-[(4-methyl-1,3-thiazol-5-yl)methylcarbamoyl]phenyl]-2-pyridin-2-ylquinoline-4-carboxamide
CID 177319770
N-(4-chlorophenyl)-2-(2-methylphenyl)quinoline-4-carboxamide
CID 5069156
N-(3,5-dimethylphenyl)-6,8-dimethyl-2-(4-methylphenyl)quinoline-4-carboxamide
CID 17260240
N-(2,6-dimethylphenyl)-6,8-dimethyl-2-phenylquinoline-4-carboxamide
CID 19647461
N-(2-aminocyclopentene-1-carbonyl)benzamide
CID 10014076
N-[4-[[(Z)-5-amino-3-oxohex-4-enyl]carbamoyl]phenyl]-6,8-dimethyl-2-pyridin-3-ylquinoline-4-carboxamide
CID 177320068

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-aminocyclohexene-1-carbonyl)carbamoyl]phenyl]-6,8-dimethyl-2-(2-methylphenyl)quinoline-4-carboxamide?
The IUPAC name of N-[4-[(2-aminocyclohexene-1-carbonyl)carbamoyl]phenyl]-6,8-dimethyl-2-(2-methylphenyl)quinoline-4-carboxamide (CID 177319699) is N-[4-[(2-aminocyclohexene-1-carbonyl)carbamoyl]phenyl]-6,8-dimethyl-2-(2-methylphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[4-[(2-aminocyclohexene-1-carbonyl)carbamoyl]phenyl]-6,8-dimethyl-2-(2-methylphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-[4-[(2-aminocyclohexene-1-carbonyl)carbamoyl]phenyl]-6,8-dimethyl-2-(2-methylphenyl)quinoline-4-carboxamide is Cc1cc(C)c2nc(-c3ccccc3C)cc(C(=O)Nc3ccc(C(=O)NC(=O)C4=C(N)CCCC4)cc3)c2c1.
What is the InChIKey of N-[4-[(2-aminocyclohexene-1-carbonyl)carbamoyl]phenyl]-6,8-dimethyl-2-(2-methylphenyl)quinoline-4-carboxamide?
The InChIKey is JUSAPVDHVNTJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O3/c1-19-16-21(3)30-26(17-19)27(18-29(36-30)24-9-5-4-8-20(24)2)33(40)35-23-14-12-22(13-15-23)31(38)37-32(39)25-10-6-7-11-28(25)34/h4-5,8-9,12-18H,6-7,10-11,34H2,1-3H3,(H,35,40)(H,37,38,39).
What are the key properties of N-[4-[(2-aminocyclohexene-1-carbonyl)carbamoyl]phenyl]-6,8-dimethyl-2-(2-methylphenyl)quinoline-4-carboxamide?
N-[4-[(2-aminocyclohexene-1-carbonyl)carbamoyl]phenyl]-6,8-dimethyl-2-(2-methylphenyl)quinoline-4-carboxamide has a molecular weight of 532.64 g/mol, XLogP of 6.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-aminocyclohexene-1-carbonyl)carbamoyl]phenyl]-6,8-dimethyl-2-(2-methylphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 177319699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).