N-[4-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-2-(4-tert-butylphenyl)-1,3-oxazol-5-yl]phenyl]acetamide

C31H37N3O3 — CID 70167367

IUPACN-[4-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-2-(4-tert-butylphenyl)-1,3-oxazol-5-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2oc(-c3ccc(C(C)(C)C)cc3)nc2C(=O)N2CCCC3CCCCC32)cc1
InChIInChI=1S/C31H37N3O3/c1-20(35)32-25-17-13-22(14-18-25)28-27(30(36)34-19-7-9-21-8-5-6-10-26(21)34)33-29(37-28)23-11-15-24(16-12-23)31(2,3)4/h11-18,21,26H,5-10,19H2,1-4H3,(H,32,35)
InChIKeyUYJJZVKDFRQMQO-UHFFFAOYSA-N
MW499.66 g/mol
LogP7.06
Rot. Bonds4

About N-[4-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-2-(4-tert-butylphenyl)-1,3-oxazol-5-yl]phenyl]acetamide

N-[4-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-2-(4-tert-butylphenyl)-1,3-oxazol-5-yl]phenyl]acetamide (PubChem CID 70167367) has the molecular formula C31H37N3O3 and a molecular weight of 499.66 g/mol. Its IUPAC name is N-[4-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-2-(4-tert-butylphenyl)-1,3-oxazol-5-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-2-(4-tert-butylphenyl)-1,3-oxazol-5-yl]phenyl]acetamide
PubChem CID70167367
Molecular FormulaC31H37N3O3
Molecular Weight499.66 g/mol
Exact Mass499.28
IUPAC NameN-[4-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-2-(4-tert-butylphenyl)-1,3-oxazol-5-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(-c2oc(-c3ccc(C(C)(C)C)cc3)nc2C(=O)N2CCCC3CCCCC32)cc1
InChIInChI=1S/C31H37N3O3/c1-20(35)32-25-17-13-22(14-18-25)28-27(30(36)34-19-7-9-21-8-5-6-10-26(21)34)33-29(37-28)23-11-15-24(16-12-23)31(2,3)4/h11-18,21,26H,5-10,19H2,1-4H3,(H,32,35)
InChIKeyUYJJZVKDFRQMQO-UHFFFAOYSA-N
XLogP7.06
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-2-(4-tert-butylphenyl)-1,3-oxazol-5-yl]phenyl]acetamide with MolForge

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Related Compounds

5-(4-acetamidophenyl)-2-(4-tert-butylphenyl)-N-(4-piperidin-1-ylphenyl)-1,3-oxazole-4-carboxamide
CID 10230470
5-(4-acetamidophenyl)-2-(4-tert-butylphenyl)-N-methyl-N-phenyl-1,3-oxazole-4-carboxamide
CID 142162601
[2-(4-tert-butylphenyl)-5-[4-(methylamino)phenyl]-1,3-oxazol-4-yl]-thiomorpholin-4-ylmethanone
CID 70166259
5-(4-acetamidophenyl)-2-(4-tert-butylphenyl)-N-(3,3-diphenylpropyl)-1,3-oxazole-4-carboxamide
CID 70167441
5-(4-acetamidophenyl)-2-(4-tert-butylphenyl)-N-(2-methoxyphenyl)-1,3-oxazole-4-carboxamide
CID 10206250
5-(4-acetamidophenyl)-2-(4-tert-butylphenyl)-N-[3-methoxy-5-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 70168492
5-(4-acetamidophenyl)-2-(4-tert-butylphenyl)-N-(2-methoxy-5-methylphenyl)-1,3-oxazole-4-carboxamide
CID 70165293
N-[4-(4-acetyl-2-phenyl-1,3-oxazol-5-yl)phenyl]cyclopropanecarboxamide
CID 142162557
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[6-[4-(1,1-difluoroethyl)phenyl]-2-pyridinyl]methanone
CID 58210908
N-[4-[5-[(3S)-1-(4-tert-butylbenzoyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetamide
CID 92897412
(2S)-N-(4-tert-butylphenyl)-2-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-1-carboxamide
CID 154636961
2-(4-tert-butylphenyl)-5-[4-(dimethylamino)phenyl]-N-(2-methylcyclohexyl)-1,3-oxazole-4-carboxamide
CID 142162088

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-2-(4-tert-butylphenyl)-1,3-oxazol-5-yl]phenyl]acetamide?
The IUPAC name of N-[4-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-2-(4-tert-butylphenyl)-1,3-oxazol-5-yl]phenyl]acetamide (CID 70167367) is N-[4-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-2-(4-tert-butylphenyl)-1,3-oxazol-5-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-2-(4-tert-butylphenyl)-1,3-oxazol-5-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-2-(4-tert-butylphenyl)-1,3-oxazol-5-yl]phenyl]acetamide is CC(=O)Nc1ccc(-c2oc(-c3ccc(C(C)(C)C)cc3)nc2C(=O)N2CCCC3CCCCC32)cc1.
What is the InChIKey of N-[4-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-2-(4-tert-butylphenyl)-1,3-oxazol-5-yl]phenyl]acetamide?
The InChIKey is UYJJZVKDFRQMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O3/c1-20(35)32-25-17-13-22(14-18-25)28-27(30(36)34-19-7-9-21-8-5-6-10-26(21)34)33-29(37-28)23-11-15-24(16-12-23)31(2,3)4/h11-18,21,26H,5-10,19H2,1-4H3,(H,32,35).
What are the key properties of N-[4-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-2-(4-tert-butylphenyl)-1,3-oxazol-5-yl]phenyl]acetamide?
N-[4-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-2-(4-tert-butylphenyl)-1,3-oxazol-5-yl]phenyl]acetamide has a molecular weight of 499.66 g/mol, XLogP of 7.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)-2-(4-tert-butylphenyl)-1,3-oxazol-5-yl]phenyl]acetamide is sourced from PubChem (CID 70167367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).