2-[6-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-4-oxoquinazolin-3-yl]acetic acid

C21H28BrN3O3 — CID 163446105

IUPAC2-[6-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-4-oxoquinazolin-3-yl]acetic acid
SMILESCCCC(c1nc2ccc(Br)cc2c(=O)n1CC(=O)O)N1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C21H28BrN3O3/c1-4-5-18(24-10-13(2)8-14(3)11-24)20-23-17-7-6-15(22)9-16(17)21(28)25(20)12-19(26)27/h6-7,9,13-14,18H,4-5,8,10-12H2,1-3H3,(H,26,27)/t13-,14+,18?
InChIKeyBCQVMXRPQBJCSQ-UUVAVEHKSA-N
MW450.38 g/mol
LogP4.06
Rot. Bonds6

About 2-[6-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-4-oxoquinazolin-3-yl]acetic acid

2-[6-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-4-oxoquinazolin-3-yl]acetic acid (PubChem CID 163446105) has the molecular formula C21H28BrN3O3 and a molecular weight of 450.38 g/mol. Its IUPAC name is 2-[6-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-4-oxoquinazolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[6-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-4-oxoquinazolin-3-yl]acetic acid
PubChem CID163446105
Molecular FormulaC21H28BrN3O3
Molecular Weight450.38 g/mol
Exact Mass449.13
IUPAC Name2-[6-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-4-oxoquinazolin-3-yl]acetic acid
SMILESCCCC(c1nc2ccc(Br)cc2c(=O)n1CC(=O)O)N1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C21H28BrN3O3/c1-4-5-18(24-10-13(2)8-14(3)11-24)20-23-17-7-6-15(22)9-16(17)21(28)25(20)12-19(26)27/h6-7,9,13-14,18H,4-5,8,10-12H2,1-3H3,(H,26,27)/t13-,14+,18?
InChIKeyBCQVMXRPQBJCSQ-UUVAVEHKSA-N
XLogP4.06
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.38
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[6-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-4-oxoquinazolin-3-yl]acetic acid with MolForge

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Related Compounds

6-bromo-3-ethyl-2-[1-(3-methylpiperazin-1-yl)butyl]quinazolin-4-one
CID 156783667
6-bromo-3-ethyl-2-[1-[4-(methylamino)piperidin-1-yl]butyl]quinazolin-4-one
CID 164617808
6-bromo-3-ethyl-2-[(1S)-1-[(3S)-3-(hydroxymethyl)piperazin-1-yl]butyl]quinazolin-4-one
CID 156783741
6-bromo-3-ethyl-2-[(1R)-1-[(1R,3R)-3-methylcyclohexyl]butyl]quinazolin-4-one
CID 163907306
6-bromo-3-ethyl-2-[(1R)-1-[(3R)-3-(methoxymethyl)piperazin-1-yl]butyl]quinazolin-4-one
CID 162424459
6-bromo-2-(1-bromobutyl)-3-ethylquinazolin-4-one
CID 156783706
2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-7-(hydroxymethyl)-3-methylquinazolin-4-one
CID 163745445
6-bromo-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 46806429
2-[(1S)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[(2S)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]quinazolin-4-one;2-[(1R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-3-ethyl-6-[(2S)-2-methyl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]quinazolin-4-one
CID 163587669
tert-butyl 4-[1-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)butyl]-3-oxopiperazine-1-carboxylate
CID 151340980
6-bromo-3-ethyl-7-fluoro-2-[(1S)-1-[(3S)-3-methylpiperidin-1-yl]butyl]quinazolin-4-one
CID 163836084
6-bromo-2-[(1S)-1-[(4S,7S)-1,7-dimethylazepan-4-yl]butyl]-3-ethylquinazolin-4-one
CID 166046863

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-4-oxoquinazolin-3-yl]acetic acid?
The IUPAC name of 2-[6-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-4-oxoquinazolin-3-yl]acetic acid (CID 163446105) is 2-[6-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-4-oxoquinazolin-3-yl]acetic acid.
What is the SMILES notation for 2-[6-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-4-oxoquinazolin-3-yl]acetic acid?
The canonical SMILES for 2-[6-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-4-oxoquinazolin-3-yl]acetic acid is CCCC(c1nc2ccc(Br)cc2c(=O)n1CC(=O)O)N1C[C@H](C)C[C@H](C)C1.
What is the InChIKey of 2-[6-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-4-oxoquinazolin-3-yl]acetic acid?
The InChIKey is BCQVMXRPQBJCSQ-UUVAVEHKSA-N. The full InChI is InChI=1S/C21H28BrN3O3/c1-4-5-18(24-10-13(2)8-14(3)11-24)20-23-17-7-6-15(22)9-16(17)21(28)25(20)12-19(26)27/h6-7,9,13-14,18H,4-5,8,10-12H2,1-3H3,(H,26,27)/t13-,14+,18?.
What are the key properties of 2-[6-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-4-oxoquinazolin-3-yl]acetic acid?
2-[6-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-4-oxoquinazolin-3-yl]acetic acid has a molecular weight of 450.38 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-2-[1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butyl]-4-oxoquinazolin-3-yl]acetic acid is sourced from PubChem (CID 163446105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).