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

C33H36Br2N6O4 — CID 22945370

About 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

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 (PubChem CID 22945370) 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-3,4-dihydroquinazolin-1-yl)piperidine-1-carboxamide.

Molecular Properties

• Compound Name: 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
• PubChem CID: 22945370
• Molecular Formula: C33H36Br2N6O4
• Molecular Weight: 740.50 g/mol
• Exact Mass: 738.12
• IUPAC Name: 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
• SMILES: O=C(N[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N1CCC(c2ccncc2)CC1)N1CCC(N2C(=O)NCc3ccccc32)CC1
• InChI: InChI=1S/C33H36Br2N6O4/c34-26-17-21(18-27(35)30(26)42)19-28(31(43)39-13-7-23(8-14-39)22-5-11-36-12-6-22)38-33(45)40-15-9-25(10-16-40)41-29-4-2-1-3-24(29)20-37-32(41)44/h1-6,11-12,17-18,23,25,28,42H,7-10,13-16,19-20H2,(H,37,44)(H,38,45)/t28-/m1/s1
• InChIKey: QNHQCYQOQSNZEC-MUUNZHRXSA-N
• XLogP: 5.53
• TPSA: 118.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.50
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-3,4-dihydroquinazolin-1-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-3,4-dihydroquinazolin-1-yl)piperidine-1-carboxamide (CID 22945370) is 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.

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-3,4-dihydroquinazolin-1-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-3,4-dihydroquinazolin-1-yl)piperidine-1-carboxamide is O=C(N[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N1CCC(c2ccncc2)CC1)N1CCC(N2C(=O)NCc3ccccc32)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-3,4-dihydroquinazolin-1-yl)piperidine-1-carboxamide?

The InChIKey is QNHQCYQOQSNZEC-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H36Br2N6O4/c34-26-17-21(18-27(35)30(26)42)19-28(31(43)39-13-7-23(8-14-39)22-5-11-36-12-6-22)38-33(45)40-15-9-25(10-16-40)41-29-4-2-1-3-24(29)20-37-32(41)44/h1-6,11-12,17-18,23,25,28,42H,7-10,13-16,19-20H2,(H,37,44)(H,38,45)/t28-/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-3,4-dihydroquinazolin-1-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-3,4-dihydroquinazolin-1-yl)piperidine-1-carboxamide has a molecular weight of 740.50 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-pyridin-4-ylpiperidin-1-yl)propan-2-yl]-4-(2-oxo-3,4-dihydroquinazolin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 22945370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).