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

C34H45Br2N7O3 — CID 22945490

About 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

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 (PubChem CID 22945490) has the molecular formula C34H45Br2N7O3 and a molecular weight of 759.59 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 22945490
• Molecular Formula: C34H45Br2N7O3
• Molecular Weight: 759.59 g/mol
• Exact Mass: 757.20
• IUPAC Name: 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
• SMILES: CN1CCC(C2CCN(C(=O)[C@@H](Cc3cc(Br)c(N)c(Br)c3)NC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)CC2)CC1
• InChI: InChI=1S/C34H45Br2N7O3/c1-40-12-6-23(7-13-40)24-8-14-41(15-9-24)32(44)30(20-22-18-27(35)31(37)28(36)19-22)39-33(45)42-16-10-26(11-17-42)43-21-25-4-2-3-5-29(25)38-34(43)46/h2-5,18-19,23-24,26,30H,6-17,20-21,37H2,1H3,(H,38,46)(H,39,45)/t30-/m1/s1
• InChIKey: FMWHAOHRHPYCMY-SSEXGKCCSA-N
• XLogP: 5.51
• TPSA: 114.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	759.59
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CN1CCC(C2CCN(C(=O)[C@@H](Cc3cc(Br)c(N)c(Br)c3)NC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)CC2)CC1.

What is the InChIKey of 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?

The InChIKey is FMWHAOHRHPYCMY-SSEXGKCCSA-N. The full InChI is InChI=1S/C34H45Br2N7O3/c1-40-12-6-23(7-13-40)24-8-14-41(15-9-24)32(44)30(20-22-18-27(35)31(37)28(36)19-22)39-33(45)42-16-10-26(11-17-42)43-21-25-4-2-3-5-29(25)38-34(43)46/h2-5,18-19,23-24,26,30H,6-17,20-21,37H2,1H3,(H,38,46)(H,39,45)/t30-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 759.59 g/mol, XLogP of 5.51, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 22945490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).