[3-(3,4-dibromophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)piperidine-1-carboxylate

C31H40Br2N6O4S — CID 67302084

About [3-(3,4-dibromophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)piperidine-1-carboxylate

[3-(3,4-dibromophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)piperidine-1-carboxylate (PubChem CID 67302084) has the molecular formula C31H40Br2N6O4S and a molecular weight of 752.57 g/mol. Its IUPAC name is [3-(3,4-dibromophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [3-(3,4-dibromophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)piperidine-1-carboxylate
• PubChem CID: 67302084
• Molecular Formula: C31H40Br2N6O4S
• Molecular Weight: 752.57 g/mol
• Exact Mass: 750.12
• IUPAC Name: [3-(3,4-dibromophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)piperidine-1-carboxylate
• SMILES: CN1CCC(N2CCN(C(=O)C(Cc3ccc(Br)c(Br)c3)OC(=O)N3CCC(N4Cc5cscc5NC4=O)CC3)CC2)CC1
• InChI: InChI=1S/C31H40Br2N6O4S/c1-35-8-4-23(5-9-35)36-12-14-37(15-13-36)29(40)28(17-21-2-3-25(32)26(33)16-21)43-31(42)38-10-6-24(7-11-38)39-18-22-19-44-20-27(22)34-30(39)41/h2-3,16,19-20,23-24,28H,4-15,17-18H2,1H3,(H,34,41)
• InChIKey: FNZMPYZJIPESMO-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 88.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.57
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dibromophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [3-(3,4-dibromophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)piperidine-1-carboxylate (CID 67302084) is [3-(3,4-dibromophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [3-(3,4-dibromophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [3-(3,4-dibromophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)piperidine-1-carboxylate is CN1CCC(N2CCN(C(=O)C(Cc3ccc(Br)c(Br)c3)OC(=O)N3CCC(N4Cc5cscc5NC4=O)CC3)CC2)CC1.

What is the InChIKey of [3-(3,4-dibromophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)piperidine-1-carboxylate?

The InChIKey is FNZMPYZJIPESMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40Br2N6O4S/c1-35-8-4-23(5-9-35)36-12-14-37(15-13-36)29(40)28(17-21-2-3-25(32)26(33)16-21)43-31(42)38-10-6-24(7-11-38)39-18-22-19-44-20-27(22)34-30(39)41/h2-3,16,19-20,23-24,28H,4-15,17-18H2,1H3,(H,34,41).

What are the key properties of [3-(3,4-dibromophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)piperidine-1-carboxylate?

[3-(3,4-dibromophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)piperidine-1-carboxylate has a molecular weight of 752.57 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3,4-dibromophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-1,4-dihydrothieno[3,4-d]pyrimidin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 67302084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).