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

C33H42Br2N6O4 — CID 22945375

IUPACN-[(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
SMILESO=C(N[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIInChI=1S/C33H42Br2N6O4/c34-26-18-22(19-27(35)30(26)42)20-29(31(43)39-14-8-24(9-15-39)38-12-4-1-5-13-38)37-32(44)40-16-10-25(11-17-40)41-21-23-6-2-3-7-28(23)36-33(41)45/h2-3,6-7,18-19,24-25,29,42H,1,4-5,8-17,20-21H2,(H,36,45)(H,37,44)/t29-/m1/s1
InChIKeyFDHJGSHYFRAINH-GDLZYMKVSA-N
MW746.54 g/mol
LogP5.53
Rot. Bonds6

About 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

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 (PubChem CID 22945375) has the molecular formula C33H42Br2N6O4 and a molecular weight of 746.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID22945375
Molecular FormulaC33H42Br2N6O4
Molecular Weight746.54 g/mol
Exact Mass744.16
IUPAC NameN-[(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
SMILESO=C(N[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1
InChIInChI=1S/C33H42Br2N6O4/c34-26-18-22(19-27(35)30(26)42)20-29(31(43)39-14-8-24(9-15-39)38-12-4-1-5-13-38)37-32(44)40-16-10-25(11-17-40)41-21-23-6-2-3-7-28(23)36-33(41)45/h2-3,6-7,18-19,24-25,29,42H,1,4-5,8-17,20-21H2,(H,36,45)(H,37,44)/t29-/m1/s1
InChIKeyFDHJGSHYFRAINH-GDLZYMKVSA-N
XLogP5.53
TPSA108.46 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.54
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
4-(2-oxo-1,4-dihydroquinazolin-3-yl)-N-[1-oxo-3-(6-oxo-1H-pyridin-3-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]piperidine-1-carboxamide
CID 24863325
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
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
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
N-[3-(7-chloro-2-oxo-1,3-dihydrobenzimidazol-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 11319822
N-[(2R)-3-(4-amino-3-chloro-5-ethynylphenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
CID 59814612
N-[3-(3,7-dimethyl-2H-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 58901615
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-(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 24863333
N-[3-(5-bromo-2-oxo-3H-1,3-benzoxazol-6-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 70835449
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(N[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N1CCC(N2CCCCC2)CC1)N1CCC(N2Cc3ccccc3NC2=O)CC1.
What is the InChIKey of 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?
The InChIKey is FDHJGSHYFRAINH-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H42Br2N6O4/c34-26-18-22(19-27(35)30(26)42)20-29(31(43)39-14-8-24(9-15-39)38-12-4-1-5-13-38)37-32(44)40-16-10-25(11-17-40)41-21-23-6-2-3-7-28(23)36-33(41)45/h2-3,6-7,18-19,24-25,29,42H,1,4-5,8-17,20-21H2,(H,36,45)(H,37,44)/t29-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 746.54 g/mol, XLogP of 5.53, 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-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 22945375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).