[1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]piperidin-1-yl]-3-(3,4-dibromophenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C37H48Br2N6O4 — CID 67305063

About [1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]piperidin-1-yl]-3-(3,4-dibromophenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]piperidin-1-yl]-3-(3,4-dibromophenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 67305063) has the molecular formula C37H48Br2N6O4 and a molecular weight of 800.64 g/mol. Its IUPAC name is [1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]piperidin-1-yl]-3-(3,4-dibromophenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]piperidin-1-yl]-3-(3,4-dibromophenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 67305063
• Molecular Formula: C37H48Br2N6O4
• Molecular Weight: 800.64 g/mol
• Exact Mass: 798.21
• IUPAC Name: [1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]piperidin-1-yl]-3-(3,4-dibromophenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: O=C(OC(Cc1ccc(Br)c(Br)c1)C(=O)N1CCC(N2CCN(CC3CC3)CC2)CC1)N1CCC(N2CCc3ccccc3NC2=O)CC1
• InChI: InChI=1S/C37H48Br2N6O4/c38-31-8-7-27(23-32(31)39)24-34(35(46)43-14-10-29(11-15-43)42-21-19-41(20-22-42)25-26-5-6-26)49-37(48)44-16-12-30(13-17-44)45-18-9-28-3-1-2-4-33(28)40-36(45)47/h1-4,7-8,23,26,29-30,34H,5-6,9-22,24-25H2,(H,40,47)
• InChIKey: SQCIBLFCZHJXIK-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 88.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.64
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]piperidin-1-yl]-3-(3,4-dibromophenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]piperidin-1-yl]-3-(3,4-dibromophenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 67305063) is [1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]piperidin-1-yl]-3-(3,4-dibromophenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]piperidin-1-yl]-3-(3,4-dibromophenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]piperidin-1-yl]-3-(3,4-dibromophenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is O=C(OC(Cc1ccc(Br)c(Br)c1)C(=O)N1CCC(N2CCN(CC3CC3)CC2)CC1)N1CCC(N2CCc3ccccc3NC2=O)CC1.

What is the InChIKey of [1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]piperidin-1-yl]-3-(3,4-dibromophenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is SQCIBLFCZHJXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48Br2N6O4/c38-31-8-7-27(23-32(31)39)24-34(35(46)43-14-10-29(11-15-43)42-21-19-41(20-22-42)25-26-5-6-26)49-37(48)44-16-12-30(13-17-44)45-18-9-28-3-1-2-4-33(28)40-36(45)47/h1-4,7-8,23,26,29-30,34H,5-6,9-22,24-25H2,(H,40,47).

What are the key properties of [1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]piperidin-1-yl]-3-(3,4-dibromophenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]piperidin-1-yl]-3-(3,4-dibromophenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 800.64 g/mol, XLogP of 5.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-[4-(cyclopropylmethyl)piperazin-1-yl]piperidin-1-yl]-3-(3,4-dibromophenyl)-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 67305063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).