N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2,4-dioxo-1H-quinazolin-3-yl)piperidine-1-carboxamide

C32H33Br2N7O5 — CID 22945362

IUPACN-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2,4-dioxo-1H-quinazolin-3-yl)piperidine-1-carboxamide
SMILESO=C(N[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N1CCN(c2ccncc2)CC1)N1CCC(n2c(=O)[nH]c3ccccc3c2=O)CC1
InChIInChI=1S/C32H33Br2N7O5/c33-24-17-20(18-25(34)28(24)42)19-27(30(44)39-15-13-38(14-16-39)21-5-9-35-10-6-21)37-31(45)40-11-7-22(8-12-40)41-29(43)23-3-1-2-4-26(23)36-32(41)46/h1-6,9-10,17-18,22,27,42H,7-8,11-16,19H2,(H,36,46)(H,37,45)/t27-/m1/s1
InChIKeyGHXPJMVZEFDWBH-HHHXNRCGSA-N
MW755.47 g/mol
LogP3.62
Rot. Bonds6

About N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2,4-dioxo-1H-quinazolin-3-yl)piperidine-1-carboxamide

N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2,4-dioxo-1H-quinazolin-3-yl)piperidine-1-carboxamide (PubChem CID 22945362) has the molecular formula C32H33Br2N7O5 and a molecular weight of 755.47 g/mol. Its IUPAC name is N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2,4-dioxo-1H-quinazolin-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2,4-dioxo-1H-quinazolin-3-yl)piperidine-1-carboxamide
PubChem CID22945362
Molecular FormulaC32H33Br2N7O5
Molecular Weight755.47 g/mol
Exact Mass753.09
IUPAC NameN-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2,4-dioxo-1H-quinazolin-3-yl)piperidine-1-carboxamide
SMILESO=C(N[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N1CCN(c2ccncc2)CC1)N1CCC(n2c(=O)[nH]c3ccccc3c2=O)CC1
InChIInChI=1S/C32H33Br2N7O5/c33-24-17-20(18-25(34)28(24)42)19-27(30(44)39-15-13-38(14-16-39)21-5-9-35-10-6-21)37-31(45)40-11-7-22(8-12-40)41-29(43)23-3-1-2-4-26(23)36-32(41)46/h1-6,9-10,17-18,22,27,42H,7-8,11-16,19H2,(H,36,46)(H,37,45)/t27-/m1/s1
InChIKeyGHXPJMVZEFDWBH-HHHXNRCGSA-N
XLogP3.62
TPSA143.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500755.47
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 22945331
tert-butyl N-[(5S)-5-[[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2,4-dioxo-1H-quinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]amino]-6-oxo-6-(4-pyridin-4-ylpiperazin-1-yl)hexyl]carbamate
CID 87601589
N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(6-methyl-2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 22945358
N-[(2R)-3-(3,5-dichloro-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 22945416
N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-3-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 22945427
N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide
CID 11721849
N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxamide
CID 22945316
N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3,4-dihydroquinazolin-1-yl)piperidine-1-carboxamide
CID 22945370
N-[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-pyridin-3-ylpiperazin-1-yl)propan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide
CID 22945456
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
N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(1,1-dihydroxy-3-oxo-4H-1λ4,2,4-benzothiadiazin-2-yl)piperidine-1-carboxamide
CID 68857419
N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-5-phenyl-1H-imidazol-3-yl)piperidine-1-carboxamide
CID 11563987

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2,4-dioxo-1H-quinazolin-3-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2,4-dioxo-1H-quinazolin-3-yl)piperidine-1-carboxamide (CID 22945362) is N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2,4-dioxo-1H-quinazolin-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2,4-dioxo-1H-quinazolin-3-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2,4-dioxo-1H-quinazolin-3-yl)piperidine-1-carboxamide is O=C(N[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N1CCN(c2ccncc2)CC1)N1CCC(n2c(=O)[nH]c3ccccc3c2=O)CC1.
What is the InChIKey of N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2,4-dioxo-1H-quinazolin-3-yl)piperidine-1-carboxamide?
The InChIKey is GHXPJMVZEFDWBH-HHHXNRCGSA-N. The full InChI is InChI=1S/C32H33Br2N7O5/c33-24-17-20(18-25(34)28(24)42)19-27(30(44)39-15-13-38(14-16-39)21-5-9-35-10-6-21)37-31(45)40-11-7-22(8-12-40)41-29(43)23-3-1-2-4-26(23)36-32(41)46/h1-6,9-10,17-18,22,27,42H,7-8,11-16,19H2,(H,36,46)(H,37,45)/t27-/m1/s1.
What are the key properties of N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2,4-dioxo-1H-quinazolin-3-yl)piperidine-1-carboxamide?
N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2,4-dioxo-1H-quinazolin-3-yl)piperidine-1-carboxamide has a molecular weight of 755.47 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]-4-(2,4-dioxo-1H-quinazolin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 22945362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).