N-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-chloro-3-methylcyclohexa-1,5-diene-1-carboxamide

C24H29ClN2O2 — CID 142924998

IUPACN-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-chloro-3-methylcyclohexa-1,5-diene-1-carboxamide
SMILESCC1C=C(C(=O)Nc2ccc(C(=O)N3CCC[C@H]4CCCCC43)cc2)C=CC1Cl
InChIInChI=1S/C24H29ClN2O2/c1-16-15-19(10-13-21(16)25)23(28)26-20-11-8-18(9-12-20)24(29)27-14-4-6-17-5-2-3-7-22(17)27/h8-13,15-17,21-22H,2-7,14H2,1H3,(H,26,28)/t16?,17-,21?,22?/m1/s1
InChIKeyUHRZWJPDVMHTKT-ROLIJVLMSA-N
MW412.96 g/mol
LogP5.16
Rot. Bonds3

About N-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-chloro-3-methylcyclohexa-1,5-diene-1-carboxamide

N-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-chloro-3-methylcyclohexa-1,5-diene-1-carboxamide (PubChem CID 142924998) has the molecular formula C24H29ClN2O2 and a molecular weight of 412.96 g/mol. Its IUPAC name is N-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-chloro-3-methylcyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-chloro-3-methylcyclohexa-1,5-diene-1-carboxamide
PubChem CID142924998
Molecular FormulaC24H29ClN2O2
Molecular Weight412.96 g/mol
Exact Mass412.19
IUPAC NameN-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-chloro-3-methylcyclohexa-1,5-diene-1-carboxamide
SMILESCC1C=C(C(=O)Nc2ccc(C(=O)N3CCC[C@H]4CCCCC43)cc2)C=CC1Cl
InChIInChI=1S/C24H29ClN2O2/c1-16-15-19(10-13-21(16)25)23(28)26-20-11-8-18(9-12-20)24(29)27-14-4-6-17-5-2-3-7-22(17)27/h8-13,15-17,21-22H,2-7,14H2,1H3,(H,26,28)/t16?,17-,21?,22?/m1/s1
InChIKeyUHRZWJPDVMHTKT-ROLIJVLMSA-N
XLogP5.16
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.96
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-chloro-3-methylcyclohexa-1,5-diene-1-carboxamide with MolForge

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Related Compounds

N-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]pyridine-2-carboxamide
CID 142925398
N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-methylsulfonylbenzamide
CID 11553986
N-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)phenyl]-4-fluoro-6-methyl-5,6-dihydronaphthalene-1-carboxamide
CID 142924968
N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-sulfamoylbenzamide
CID 11539479
N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2-chloro-4-fluorobenzamide
CID 58707958
N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2,4-difluorobenzamide
CID 58707971
1-[4-[(2S)-2-cyclopentylpyrrolidine-1-carbonyl]phenyl]ethanone
CID 95334900
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(4-hydrazinylphenyl)methanone
CID 82752954
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-(4-aminophenyl)methanone
CID 90935623
N-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-2-(4-fluorophenyl)acetamide
CID 58707786
1-[4-[(4aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3-hexylurea
CID 142925414
4-[(2S)-2-cyclobutylpyrrolidine-1-carbonyl]benzoic acid
CID 124701022

Frequently Asked Questions

What is the IUPAC name of N-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-chloro-3-methylcyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of N-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-chloro-3-methylcyclohexa-1,5-diene-1-carboxamide (CID 142924998) is N-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-chloro-3-methylcyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for N-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-chloro-3-methylcyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for N-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-chloro-3-methylcyclohexa-1,5-diene-1-carboxamide is CC1C=C(C(=O)Nc2ccc(C(=O)N3CCC[C@H]4CCCCC43)cc2)C=CC1Cl.
What is the InChIKey of N-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-chloro-3-methylcyclohexa-1,5-diene-1-carboxamide?
The InChIKey is UHRZWJPDVMHTKT-ROLIJVLMSA-N. The full InChI is InChI=1S/C24H29ClN2O2/c1-16-15-19(10-13-21(16)25)23(28)26-20-11-8-18(9-12-20)24(29)27-14-4-6-17-5-2-3-7-22(17)27/h8-13,15-17,21-22H,2-7,14H2,1H3,(H,26,28)/t16?,17-,21?,22?/m1/s1.
What are the key properties of N-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-chloro-3-methylcyclohexa-1,5-diene-1-carboxamide?
N-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-chloro-3-methylcyclohexa-1,5-diene-1-carboxamide has a molecular weight of 412.96 g/mol, XLogP of 5.16, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-4-chloro-3-methylcyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 142924998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).