(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

C33H36Br2N6O4 — CID 22945578

IUPAC(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
SMILESO=C(C[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N1CCN(c2ccncc2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIInChI=1S/C33H36Br2N6O4/c34-27-18-22(19-28(35)31(27)43)17-24(32(44)40-15-13-38(14-16-40)25-5-9-36-10-6-25)20-30(42)39-11-7-26(8-12-39)41-21-23-3-1-2-4-29(23)37-33(41)45/h1-6,9-10,18-19,24,26,43H,7-8,11-17,20-21H2,(H,37,45)/t24-/m1/s1
InChIKeyYSFNLOLOYZSRMH-XMMPIXPASA-N
MW740.50 g/mol
LogP5.25
Rot. Bonds7

About (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

(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 (PubChem CID 22945578) has the molecular formula C33H36Br2N6O4 and a molecular weight of 740.50 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID22945578
Molecular FormulaC33H36Br2N6O4
Molecular Weight740.50 g/mol
Exact Mass738.12
IUPAC Name(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
SMILESO=C(C[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N1CCN(c2ccncc2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIInChI=1S/C33H36Br2N6O4/c34-27-18-22(19-28(35)31(27)43)17-24(32(44)40-15-13-38(14-16-40)25-5-9-36-10-6-25)20-30(42)39-11-7-26(8-12-39)41-21-23-3-1-2-4-29(23)37-33(41)45/h1-6,9-10,18-19,24,26,43H,7-8,11-17,20-21H2,(H,37,45)/t24-/m1/s1
InChIKeyYSFNLOLOYZSRMH-XMMPIXPASA-N
XLogP5.25
TPSA109.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.50
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2R)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(2R)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]piperidine-1-carboxamide
CID 135347330
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
(2S)-2-[(3,5-dibromo-4-hydroxyphenyl)methyl]-4-oxo-4-[4-(3-oxo-1,4-dihydroisoquinolin-2-yl)piperidin-1-yl]-N-[(2S)-1-oxo-3-piperidin-4-yl-1-(4-pyridin-4-ylpiperazin-1-yl)propan-2-yl]butanamide
CID 159725875
[2-oxo-2-(4-pyridin-4-ylpiperazin-1-yl)ethyl] 4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxylate
CID 71055677
2-[(3,5-dimethylphenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione
CID 18321626
(2R)-N-[(2S)-6-amino-1-oxo-1-(4-pyridin-4-ylpiperazin-1-yl)hexan-2-yl]-3-(3,5-dibromo-4-hydroxyphenyl)-2-[[methanesulfonamido-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]methylidene]amino]propanamide
CID 87592251
2-[(4-bromo-3-methylphenyl)methyl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]-1-(4-piperazin-1-ylpiperidin-1-yl)butane-1,4-dione
CID 173202929
2-[[4-amino-3-chloro-5-(trifluoromethyl)phenyl]methyl]-4-[4-(3-oxo-2,5-dihydro-1H-2,4-benzodiazepin-4-yl)piperidin-1-yl]-1-(4-pyridin-4-ylpiperazin-1-yl)butane-1,4-dione
CID 72569282
(2R)-2-[(4-methoxy-3,5-dimethylphenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione
CID 22945644
2-[(3,4-diethylphenyl)methyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butane-1,4-dione
CID 59260997
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
ethyl 2-[1-[(2R)-2-[(3,4-dichlorophenyl)methyl]-4-oxo-4-[4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidin-1-yl]butanoyl]piperidin-4-yl]acetate
CID 22945614

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(C[C@@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N1CCN(c2ccncc2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1.
What is the InChIKey of (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?
The InChIKey is YSFNLOLOYZSRMH-XMMPIXPASA-N. The full InChI is InChI=1S/C33H36Br2N6O4/c34-27-18-22(19-28(35)31(27)43)17-24(32(44)40-15-13-38(14-16-40)25-5-9-36-10-6-25)20-30(42)39-11-7-26(8-12-39)41-21-23-3-1-2-4-29(23)37-33(41)45/h1-6,9-10,18-19,24,26,43H,7-8,11-17,20-21H2,(H,37,45)/t24-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 740.50 g/mol, XLogP of 5.25, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 22945578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).