pentan-3-yloxycarbonyloxymethyl 3-[(4S)-8,9-dibromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate

C27H28Br2N4O5 — CID 155453282

About pentan-3-yloxycarbonyloxymethyl 3-[(4S)-8,9-dibromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate

pentan-3-yloxycarbonyloxymethyl 3-[(4S)-8,9-dibromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate (PubChem CID 155453282) has the molecular formula C27H28Br2N4O5 and a molecular weight of 648.35 g/mol. Its IUPAC name is pentan-3-yloxycarbonyloxymethyl 3-[(4S)-8,9-dibromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate.

Molecular Properties

• Compound Name: pentan-3-yloxycarbonyloxymethyl 3-[(4S)-8,9-dibromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate
• PubChem CID: 155453282
• Molecular Formula: C27H28Br2N4O5
• Molecular Weight: 648.35 g/mol
• Exact Mass: 646.04
• IUPAC Name: pentan-3-yloxycarbonyloxymethyl 3-[(4S)-8,9-dibromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate
• SMILES: CCC(CC)OC(=O)OCOC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)c(Br)cc2-n2c(C)cnc21
• InChI: InChI=1S/C27H28Br2N4O5/c1-4-17(5-2)38-27(35)37-15-36-24(34)10-9-22-26-31-14-16(3)33(26)23-13-20(29)19(28)12-18(23)25(32-22)21-8-6-7-11-30-21/h6-8,11-14,17,22H,4-5,9-10,15H2,1-3H3/t22-/m0/s1
• InChIKey: KSVFKNOOLNSVMF-QFIPXVFZSA-N
• XLogP: 6.62
• TPSA: 104.90 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.35
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of pentan-3-yloxycarbonyloxymethyl 3-[(4S)-8,9-dibromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate?

The IUPAC name of pentan-3-yloxycarbonyloxymethyl 3-[(4S)-8,9-dibromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate (CID 155453282) is pentan-3-yloxycarbonyloxymethyl 3-[(4S)-8,9-dibromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate.

What is the SMILES notation for pentan-3-yloxycarbonyloxymethyl 3-[(4S)-8,9-dibromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate?

The canonical SMILES for pentan-3-yloxycarbonyloxymethyl 3-[(4S)-8,9-dibromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate is CCC(CC)OC(=O)OCOC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(Br)c(Br)cc2-n2c(C)cnc21.

What is the InChIKey of pentan-3-yloxycarbonyloxymethyl 3-[(4S)-8,9-dibromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate?

The InChIKey is KSVFKNOOLNSVMF-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H28Br2N4O5/c1-4-17(5-2)38-27(35)37-15-36-24(34)10-9-22-26-31-14-16(3)33(26)23-13-20(29)19(28)12-18(23)25(32-22)21-8-6-7-11-30-21/h6-8,11-14,17,22H,4-5,9-10,15H2,1-3H3/t22-/m0/s1.

What are the key properties of pentan-3-yloxycarbonyloxymethyl 3-[(4S)-8,9-dibromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate?

pentan-3-yloxycarbonyloxymethyl 3-[(4S)-8,9-dibromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate has a molecular weight of 648.35 g/mol, XLogP of 6.62, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for pentan-3-yloxycarbonyloxymethyl 3-[(4S)-8,9-dibromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate is sourced from PubChem (CID 155453282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).