(1R)-1-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate

C34H44Br2N6O5 — CID 87914489

About (1R)-1-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate

(1R)-1-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate (PubChem CID 87914489) has the molecular formula C34H44Br2N6O5 and a molecular weight of 776.57 g/mol. Its IUPAC name is (1R)-1-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate.

Molecular Properties

• Compound Name: (1R)-1-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate
• PubChem CID: 87914489
• Molecular Formula: C34H44Br2N6O5
• Molecular Weight: 776.57 g/mol
• Exact Mass: 774.17
• IUPAC Name: (1R)-1-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate
• SMILES: CN1CCC(N2CCN(C3(CC=O)CC(N4CCc5ccccc5NC4=O)CC[N@+]3(Cc3cc(Br)c(O)c(Br)c3)C(=O)[O-])CC2)CC1
• InChI: InChI=1S/C34H44Br2N6O5/c1-38-11-7-26(8-12-38)39-14-16-40(17-15-39)34(10-19-43)22-27(41-13-6-25-4-2-3-5-30(25)37-32(41)45)9-18-42(34,33(46)47)23-24-20-28(35)31(44)29(36)21-24/h2-5,19-21,26-27H,6-18,22-23H2,1H3,(H2-,37,44,45,46,47)/t27?,34?,42-/m0/s1
• InChIKey: PEQNMJIVPJPAJC-ICSSOROOSA-N
• XLogP: 3.83
• TPSA: 119.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	776.57
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate?

The IUPAC name of (1R)-1-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate (CID 87914489) is (1R)-1-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate.

What is the SMILES notation for (1R)-1-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate?

The canonical SMILES for (1R)-1-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate is CN1CCC(N2CCN(C3(CC=O)CC(N4CCc5ccccc5NC4=O)CC[N@+]3(Cc3cc(Br)c(O)c(Br)c3)C(=O)[O-])CC2)CC1.

What is the InChIKey of (1R)-1-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate?

The InChIKey is PEQNMJIVPJPAJC-ICSSOROOSA-N. The full InChI is InChI=1S/C34H44Br2N6O5/c1-38-11-7-26(8-12-38)39-14-16-40(17-15-39)34(10-19-43)22-27(41-13-6-25-4-2-3-5-30(25)37-32(41)45)9-18-42(34,33(46)47)23-24-20-28(35)31(44)29(36)21-24/h2-5,19-21,26-27H,6-18,22-23H2,1H3,(H2-,37,44,45,46,47)/t27?,34?,42-/m0/s1.

What are the key properties of (1R)-1-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate?

(1R)-1-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate has a molecular weight of 776.57 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[(3,5-dibromo-4-hydroxyphenyl)methyl]-2-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)-2-(2-oxoethyl)piperidin-1-ium-1-carboxylate is sourced from PubChem (CID 87914489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).