1-methoxycarbonyloxyethyl 2-[3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propoxy]acetate

C26H27BrN4O6 — CID 170176826

About 1-methoxycarbonyloxyethyl 2-[3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propoxy]acetate

1-methoxycarbonyloxyethyl 2-[3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propoxy]acetate (PubChem CID 170176826) has the molecular formula C26H27BrN4O6 and a molecular weight of 571.43 g/mol. Its IUPAC name is 1-methoxycarbonyloxyethyl 2-[3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propoxy]acetate.

Molecular Properties

• Compound Name: 1-methoxycarbonyloxyethyl 2-[3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propoxy]acetate
• PubChem CID: 170176826
• Molecular Formula: C26H27BrN4O6
• Molecular Weight: 571.43 g/mol
• Exact Mass: 570.11
• IUPAC Name: 1-methoxycarbonyloxyethyl 2-[3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propoxy]acetate
• SMILES: COC(=O)OC(C)OC(=O)COCCC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21
• InChI: InChI=1S/C26H27BrN4O6/c1-16-14-29-25-21(8-6-12-35-15-23(32)36-17(2)37-26(33)34-3)30-24(20-7-4-5-11-28-20)19-13-18(27)9-10-22(19)31(16)25/h4-5,7,9-11,13-14,17,21H,6,8,12,15H2,1-3H3/t17?,21-/m0/s1
• InChIKey: FBDFYZGKNNWEKJ-LFABVHOISA-N
• XLogP: 4.70
• TPSA: 114.13 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.43
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-methoxycarbonyloxyethyl 2-[3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propoxy]acetate?

The IUPAC name of 1-methoxycarbonyloxyethyl 2-[3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propoxy]acetate (CID 170176826) is 1-methoxycarbonyloxyethyl 2-[3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propoxy]acetate.

What is the SMILES notation for 1-methoxycarbonyloxyethyl 2-[3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propoxy]acetate?

The canonical SMILES for 1-methoxycarbonyloxyethyl 2-[3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propoxy]acetate is COC(=O)OC(C)OC(=O)COCCC[C@@H]1N=C(c2ccccn2)c2cc(Br)ccc2-n2c(C)cnc21.

What is the InChIKey of 1-methoxycarbonyloxyethyl 2-[3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propoxy]acetate?

The InChIKey is FBDFYZGKNNWEKJ-LFABVHOISA-N. The full InChI is InChI=1S/C26H27BrN4O6/c1-16-14-29-25-21(8-6-12-35-15-23(32)36-17(2)37-26(33)34-3)30-24(20-7-4-5-11-28-20)19-13-18(27)9-10-22(19)31(16)25/h4-5,7,9-11,13-14,17,21H,6,8,12,15H2,1-3H3/t17?,21-/m0/s1.

What are the key properties of 1-methoxycarbonyloxyethyl 2-[3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propoxy]acetate?

1-methoxycarbonyloxyethyl 2-[3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propoxy]acetate has a molecular weight of 571.43 g/mol, XLogP of 4.70, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methoxycarbonyloxyethyl 2-[3-[(4S)-8-bromo-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propoxy]acetate is sourced from PubChem (CID 170176826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).