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

C33H36Br2N6O4 — CID 22945387

IUPACN-[(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
SMILESO=C(N[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N1CCC(c2ccncc2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIInChI=1S/C33H36Br2N6O4/c34-26-17-21(18-27(35)30(26)42)19-29(31(43)39-13-7-23(8-14-39)22-5-11-36-12-6-22)38-32(44)40-15-9-25(10-16-40)41-20-24-3-1-2-4-28(24)37-33(41)45/h1-6,11-12,17-18,23,25,29,42H,7-10,13-16,19-20H2,(H,37,45)(H,38,44)/t29-/m1/s1
InChIKeyNWKQXWMGCZYEKP-GDLZYMKVSA-N
MW740.50 g/mol
LogP5.85
Rot. Bonds6

About 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

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 (PubChem CID 22945387) has the molecular formula C33H36Br2N6O4 and a molecular weight of 740.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID22945387
Molecular FormulaC33H36Br2N6O4
Molecular Weight740.50 g/mol
Exact Mass738.12
IUPAC NameN-[(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
SMILESO=C(N[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N1CCC(c2ccncc2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIInChI=1S/C33H36Br2N6O4/c34-26-17-21(18-27(35)30(26)42)19-29(31(43)39-13-7-23(8-14-39)22-5-11-36-12-6-22)38-32(44)40-15-9-25(10-16-40)41-20-24-3-1-2-4-28(24)37-33(41)45/h1-6,11-12,17-18,23,25,29,42H,7-10,13-16,19-20H2,(H,37,45)(H,38,44)/t29-/m1/s1
InChIKeyNWKQXWMGCZYEKP-GDLZYMKVSA-N
XLogP5.85
TPSA118.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.50
LogP ≤ 55.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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)-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-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3,4-dihydroquinazolin-1-yl)piperidine-1-carboxamide
CID 22945370
methyl 2-[4-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]-1,3-thiazole-4-carboxylate
CID 10440384
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-(3,4-diethylphenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
CID 10077832
[2-[4-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperazin-1-yl]-1,3-thiazol-5-yl] hydrogen carbonate
CID 90843778
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-[(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
N-[(2R)-3-(4-amino-3-chloro-5-ethylphenyl)-1-oxo-1-(4-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxamide
CID 58987908
(2R)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)butane-1,4-dione
CID 22945578
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(N[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N1CCC(c2ccncc2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1.
What is the InChIKey of 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?
The InChIKey is NWKQXWMGCZYEKP-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H36Br2N6O4/c34-26-17-21(18-27(35)30(26)42)19-29(31(43)39-13-7-23(8-14-39)22-5-11-36-12-6-22)38-32(44)40-15-9-25(10-16-40)41-20-24-3-1-2-4-28(24)37-33(41)45/h1-6,11-12,17-18,23,25,29,42H,7-10,13-16,19-20H2,(H,37,45)(H,38,44)/t29-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 740.50 g/mol, XLogP of 5.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 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-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 22945387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).