N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-3,4-dihydroquinazolin-1-yl)piperidine-1-carboxamide

C34H34Br2FN5O4 — CID 54076280

About N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-3,4-dihydroquinazolin-1-yl)piperidine-1-carboxamide

N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-3,4-dihydroquinazolin-1-yl)piperidine-1-carboxamide (PubChem CID 54076280) has the molecular formula C34H34Br2FN5O4 and a molecular weight of 755.48 g/mol. Its IUPAC name is N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxopropan-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-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-3,4-dihydroquinazolin-1-yl)piperidine-1-carboxamide
• PubChem CID: 54076280
• Molecular Formula: C34H34Br2FN5O4
• Molecular Weight: 755.48 g/mol
• Exact Mass: 753.10
• IUPAC Name: N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxopropan-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)N1CC=C(c2ccc(F)cc2)CC1)N1CCC(N2C(=O)NCc3ccccc32)CC1
• InChI: InChI=1S/C34H34Br2FN5O4/c35-27-17-21(18-28(36)31(27)43)19-29(32(44)40-13-9-23(10-14-40)22-5-7-25(37)8-6-22)39-34(46)41-15-11-26(12-16-41)42-30-4-2-1-3-24(30)20-38-33(42)45/h1-9,17-18,26,29,43H,10-16,19-20H2,(H,38,45)(H,39,46)/t29-/m1/s1
• InChIKey: MJXUJQGSPKDGAD-GDLZYMKVSA-N
• XLogP: 6.19
• TPSA: 105.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.48
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxopropan-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-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-3,4-dihydroquinazolin-1-yl)piperidine-1-carboxamide (CID 54076280) is N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxopropan-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-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxopropan-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-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxopropan-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)N1CC=C(c2ccc(F)cc2)CC1)N1CCC(N2C(=O)NCc3ccccc32)CC1.

What is the InChIKey of N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-3,4-dihydroquinazolin-1-yl)piperidine-1-carboxamide?

The InChIKey is MJXUJQGSPKDGAD-GDLZYMKVSA-N. The full InChI is InChI=1S/C34H34Br2FN5O4/c35-27-17-21(18-28(36)31(27)43)19-29(32(44)40-13-9-23(10-14-40)22-5-7-25(37)8-6-22)39-34(46)41-15-11-26(12-16-41)42-30-4-2-1-3-24(30)20-38-33(42)45/h1-9,17-18,26,29,43H,10-16,19-20H2,(H,38,45)(H,39,46)/t29-/m1/s1.

What are the key properties of N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-3,4-dihydroquinazolin-1-yl)piperidine-1-carboxamide?

N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-3,4-dihydroquinazolin-1-yl)piperidine-1-carboxamide has a molecular weight of 755.48 g/mol, XLogP of 6.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-3,4-dihydroquinazolin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 54076280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).