3-(3-bromo-4-chloro-5-methylphenyl)-2-[[3-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid

C24H26BrClN4O4 — CID 91317431

IUPAC3-(3-bromo-4-chloro-5-methylphenyl)-2-[[3-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid
SMILESCc1cc(CC(NC(=O)N2CCCC(N3Cc4ccccc4NC3=O)C2)C(=O)O)cc(Br)c1Cl
InChIInChI=1S/C24H26BrClN4O4/c1-14-9-15(10-18(25)21(14)26)11-20(22(31)32)28-23(33)29-8-4-6-17(13-29)30-12-16-5-2-3-7-19(16)27-24(30)34/h2-3,5,7,9-10,17,20H,4,6,8,11-13H2,1H3,(H,27,34)(H,28,33)(H,31,32)
InChIKeyKQGRNGQVUYVFLX-UHFFFAOYSA-N
MW549.85 g/mol
LogP4.63
Rot. Bonds5

About 3-(3-bromo-4-chloro-5-methylphenyl)-2-[[3-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid

3-(3-bromo-4-chloro-5-methylphenyl)-2-[[3-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid (PubChem CID 91317431) has the molecular formula C24H26BrClN4O4 and a molecular weight of 549.85 g/mol. Its IUPAC name is 3-(3-bromo-4-chloro-5-methylphenyl)-2-[[3-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(3-bromo-4-chloro-5-methylphenyl)-2-[[3-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid
PubChem CID91317431
Molecular FormulaC24H26BrClN4O4
Molecular Weight549.85 g/mol
Exact Mass548.08
IUPAC Name3-(3-bromo-4-chloro-5-methylphenyl)-2-[[3-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid
SMILESCc1cc(CC(NC(=O)N2CCCC(N3Cc4ccccc4NC3=O)C2)C(=O)O)cc(Br)c1Cl
InChIInChI=1S/C24H26BrClN4O4/c1-14-9-15(10-18(25)21(14)26)11-20(22(31)32)28-23(33)29-8-4-6-17(13-29)30-12-16-5-2-3-7-19(16)27-24(30)34/h2-3,5,7,9-10,17,20H,4,6,8,11-13H2,1H3,(H,27,34)(H,28,33)(H,31,32)
InChIKeyKQGRNGQVUYVFLX-UHFFFAOYSA-N
XLogP4.63
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.85
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 22945490
N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 22945375
N-[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 71094631
2-[4-[1-[3-(3,5-dibromo-4-methylphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid
CID 10350404
N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-[4-(1-ethylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 11556813
3-(2-oxo-3H-1,3-benzoxazol-6-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid
CID 21102288
methyl 3-(4-bromo-2-oxo-3H-1,3-benzoxazol-6-yl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoate
CID 68707497
2-[4-[1-[(2R)-3-(4-amino-3,5-dibromophenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperazin-1-yl]acetic acid
CID 10440378
2-[4-[1-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]-2-ethylpiperazin-1-yl]acetic acid
CID 10418048
N-[3-(7-methyl-1H-indazol-5-yl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 10077700
N-[3-(3,4-dimethylphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 59260969
N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 22945387

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-chloro-5-methylphenyl)-2-[[3-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid?
The IUPAC name of 3-(3-bromo-4-chloro-5-methylphenyl)-2-[[3-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid (CID 91317431) is 3-(3-bromo-4-chloro-5-methylphenyl)-2-[[3-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-(3-bromo-4-chloro-5-methylphenyl)-2-[[3-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-(3-bromo-4-chloro-5-methylphenyl)-2-[[3-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid is Cc1cc(CC(NC(=O)N2CCCC(N3Cc4ccccc4NC3=O)C2)C(=O)O)cc(Br)c1Cl.
What is the InChIKey of 3-(3-bromo-4-chloro-5-methylphenyl)-2-[[3-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid?
The InChIKey is KQGRNGQVUYVFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26BrClN4O4/c1-14-9-15(10-18(25)21(14)26)11-20(22(31)32)28-23(33)29-8-4-6-17(13-29)30-12-16-5-2-3-7-19(16)27-24(30)34/h2-3,5,7,9-10,17,20H,4,6,8,11-13H2,1H3,(H,27,34)(H,28,33)(H,31,32).
What are the key properties of 3-(3-bromo-4-chloro-5-methylphenyl)-2-[[3-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid?
3-(3-bromo-4-chloro-5-methylphenyl)-2-[[3-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid has a molecular weight of 549.85 g/mol, XLogP of 4.63, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-chloro-5-methylphenyl)-2-[[3-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 91317431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).