2-(2-methylbutan-2-yl)-N-[3-methyl-3-[2-(methylcarbamoyl)quinolin-8-yl]butyl]-1,3-benzoxazole-4-carboxamide

C29H34N4O3 — CID 138655211

IUPAC2-(2-methylbutan-2-yl)-N-[3-methyl-3-[2-(methylcarbamoyl)quinolin-8-yl]butyl]-1,3-benzoxazole-4-carboxamide
SMILESCCC(C)(C)c1nc2c(C(=O)NCCC(C)(C)c3cccc4ccc(C(=O)NC)nc34)cccc2o1
InChIInChI=1S/C29H34N4O3/c1-7-28(2,3)27-33-24-19(11-9-13-22(24)36-27)25(34)31-17-16-29(4,5)20-12-8-10-18-14-15-21(26(35)30-6)32-23(18)20/h8-15H,7,16-17H2,1-6H3,(H,30,35)(H,31,34)
InChIKeyBBRBYOIGPKSSRO-UHFFFAOYSA-N
MW486.62 g/mol
LogP5.52
Rot. Bonds8

About 2-(2-methylbutan-2-yl)-N-[3-methyl-3-[2-(methylcarbamoyl)quinolin-8-yl]butyl]-1,3-benzoxazole-4-carboxamide

2-(2-methylbutan-2-yl)-N-[3-methyl-3-[2-(methylcarbamoyl)quinolin-8-yl]butyl]-1,3-benzoxazole-4-carboxamide (PubChem CID 138655211) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is 2-(2-methylbutan-2-yl)-N-[3-methyl-3-[2-(methylcarbamoyl)quinolin-8-yl]butyl]-1,3-benzoxazole-4-carboxamide.

Molecular Properties

Compound Name2-(2-methylbutan-2-yl)-N-[3-methyl-3-[2-(methylcarbamoyl)quinolin-8-yl]butyl]-1,3-benzoxazole-4-carboxamide
PubChem CID138655211
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC Name2-(2-methylbutan-2-yl)-N-[3-methyl-3-[2-(methylcarbamoyl)quinolin-8-yl]butyl]-1,3-benzoxazole-4-carboxamide
SMILESCCC(C)(C)c1nc2c(C(=O)NCCC(C)(C)c3cccc4ccc(C(=O)NC)nc34)cccc2o1
InChIInChI=1S/C29H34N4O3/c1-7-28(2,3)27-33-24-19(11-9-13-22(24)36-27)25(34)31-17-16-29(4,5)20-12-8-10-18-14-15-21(26(35)30-6)32-23(18)20/h8-15H,7,16-17H2,1-6H3,(H,30,35)(H,31,34)
InChIKeyBBRBYOIGPKSSRO-UHFFFAOYSA-N
XLogP5.52
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.62
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

8-tert-butyl-N-methylquinoline-2-carboxamide
CID 155427304
N-(2-hydroxy-2-methylpropyl)quinoline-8-carboxamide
CID 65109650
N-methyl-8-nitroquinoline-2-carboxamide
CID 70694486
N-(2-amino-2-ethylbutyl)quinoline-8-carboxamide;dihydrochloride
CID 119641919
8-fluoro-N-hexylquinoline-2-carboxamide
CID 110485324
2-methyl-N-[3-(methylamino)propyl]quinoline-8-carboxamide;dihydrochloride
CID 119429882
6-cyano-N-methyl-5-(2-methylbutan-2-yl)pyridine-2-carboxamide
CID 176965224
N-methyl-4-(2-methylbutan-2-yl)pyridine-2-carboxamide
CID 129189538
8-hydroxy-N-octadecylquinoline-2-carboxamide
CID 101042875
2-methyl-N-[3-(methylamino)propyl]quinoline-8-carboxamide
CID 119429883
2-(3-aminopentan-3-yl)-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-1,3-benzoxazole-4-carboxamide;hydrochloride
CID 68996761
N-(2,2-dimethoxyethyl)-8-fluoroquinoline-2-carboxamide
CID 110464548

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutan-2-yl)-N-[3-methyl-3-[2-(methylcarbamoyl)quinolin-8-yl]butyl]-1,3-benzoxazole-4-carboxamide?
The IUPAC name of 2-(2-methylbutan-2-yl)-N-[3-methyl-3-[2-(methylcarbamoyl)quinolin-8-yl]butyl]-1,3-benzoxazole-4-carboxamide (CID 138655211) is 2-(2-methylbutan-2-yl)-N-[3-methyl-3-[2-(methylcarbamoyl)quinolin-8-yl]butyl]-1,3-benzoxazole-4-carboxamide.
What is the SMILES notation for 2-(2-methylbutan-2-yl)-N-[3-methyl-3-[2-(methylcarbamoyl)quinolin-8-yl]butyl]-1,3-benzoxazole-4-carboxamide?
The canonical SMILES for 2-(2-methylbutan-2-yl)-N-[3-methyl-3-[2-(methylcarbamoyl)quinolin-8-yl]butyl]-1,3-benzoxazole-4-carboxamide is CCC(C)(C)c1nc2c(C(=O)NCCC(C)(C)c3cccc4ccc(C(=O)NC)nc34)cccc2o1.
What is the InChIKey of 2-(2-methylbutan-2-yl)-N-[3-methyl-3-[2-(methylcarbamoyl)quinolin-8-yl]butyl]-1,3-benzoxazole-4-carboxamide?
The InChIKey is BBRBYOIGPKSSRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-7-28(2,3)27-33-24-19(11-9-13-22(24)36-27)25(34)31-17-16-29(4,5)20-12-8-10-18-14-15-21(26(35)30-6)32-23(18)20/h8-15H,7,16-17H2,1-6H3,(H,30,35)(H,31,34).
What are the key properties of 2-(2-methylbutan-2-yl)-N-[3-methyl-3-[2-(methylcarbamoyl)quinolin-8-yl]butyl]-1,3-benzoxazole-4-carboxamide?
2-(2-methylbutan-2-yl)-N-[3-methyl-3-[2-(methylcarbamoyl)quinolin-8-yl]butyl]-1,3-benzoxazole-4-carboxamide has a molecular weight of 486.62 g/mol, XLogP of 5.52, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutan-2-yl)-N-[3-methyl-3-[2-(methylcarbamoyl)quinolin-8-yl]butyl]-1,3-benzoxazole-4-carboxamide is sourced from PubChem (CID 138655211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).