3-[9-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-methyl-6-oxo-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid;9-iodo-1-methyl-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-one;1-methyl-6-oxo-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepine-9-carboxylic acid

C54H57IN12O8 — CID 90860061

About 3-[9-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-methyl-6-oxo-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid;9-iodo-1-methyl-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-one;1-methyl-6-oxo-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepine-9-carboxylic acid

3-[9-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-methyl-6-oxo-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid;9-iodo-1-methyl-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-one;1-methyl-6-oxo-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepine-9-carboxylic acid (PubChem CID 90860061) has the molecular formula C54H57IN12O8 and a molecular weight of 1129.03 g/mol. Its IUPAC name is 3-[9-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-methyl-6-oxo-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid;9-iodo-1-methyl-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-one;1-methyl-6-oxo-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepine-9-carboxylic acid.

Molecular Properties

• Compound Name: 3-[9-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-methyl-6-oxo-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid;9-iodo-1-methyl-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-one;1-methyl-6-oxo-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepine-9-carboxylic acid
• PubChem CID: 90860061
• Molecular Formula: C54H57IN12O8
• Molecular Weight: 1129.03 g/mol
• Exact Mass: 1128.35
• IUPAC Name: 3-[9-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-methyl-6-oxo-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid;9-iodo-1-methyl-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-one;1-methyl-6-oxo-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepine-9-carboxylic acid
• SMILES: CCCN1Cc2ncc(C)n2-c2cc(C(=O)O)ccc2C1=O.CCCN1Cc2ncc(C)n2-c2cc(I)ccc2C1=O.Cc1cnc2n1-c1cc(C(=O)N(C)Cc3cccc(N)n3)ccc1C(=O)N(CCC(=O)O)C2
• InChI: InChI=1S/C23H24N6O4.C16H17N3O3.C15H16IN3O/c1-14-11-25-20-13-28(9-8-21(30)31)23(33)17-7-6-15(10-18(17)29(14)20)22(32)27(2)12-16-4-3-5-19(24)26-16;1-3-6-18-9-14-17-8-10(2)19(14)13-7-11(16(21)22)4-5-12(13)15(18)20;1-3-6-18-9-14-17-8-10(2)19(14)13-7-11(16)4-5-12(13)15(18)20/h3-7,10-11H,8-9,12-13H2,1-2H3,(H2,24,26)(H,30,31);4-5,7-8H,3,6,9H2,1-2H3,(H,21,22);4-5,7-8H,3,6,9H2,1-2H3
• InChIKey: VWTAFNQTCPQRSL-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 248.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1129.03
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[9-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-methyl-6-oxo-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid;9-iodo-1-methyl-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-one;1-methyl-6-oxo-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepine-9-carboxylic acid?

The IUPAC name of 3-[9-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-methyl-6-oxo-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid;9-iodo-1-methyl-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-one;1-methyl-6-oxo-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepine-9-carboxylic acid (CID 90860061) is 3-[9-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-methyl-6-oxo-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid;9-iodo-1-methyl-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-one;1-methyl-6-oxo-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepine-9-carboxylic acid.

What is the SMILES notation for 3-[9-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-methyl-6-oxo-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid;9-iodo-1-methyl-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-one;1-methyl-6-oxo-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepine-9-carboxylic acid?

The canonical SMILES for 3-[9-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-methyl-6-oxo-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid;9-iodo-1-methyl-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-one;1-methyl-6-oxo-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepine-9-carboxylic acid is CCCN1Cc2ncc(C)n2-c2cc(C(=O)O)ccc2C1=O.CCCN1Cc2ncc(C)n2-c2cc(I)ccc2C1=O.Cc1cnc2n1-c1cc(C(=O)N(C)Cc3cccc(N)n3)ccc1C(=O)N(CCC(=O)O)C2.

What is the InChIKey of 3-[9-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-methyl-6-oxo-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid;9-iodo-1-methyl-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-one;1-methyl-6-oxo-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepine-9-carboxylic acid?

The InChIKey is VWTAFNQTCPQRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O4.C16H17N3O3.C15H16IN3O/c1-14-11-25-20-13-28(9-8-21(30)31)23(33)17-7-6-15(10-18(17)29(14)20)22(32)27(2)12-16-4-3-5-19(24)26-16;1-3-6-18-9-14-17-8-10(2)19(14)13-7-11(16(21)22)4-5-12(13)15(18)20;1-3-6-18-9-14-17-8-10(2)19(14)13-7-11(16)4-5-12(13)15(18)20/h3-7,10-11H,8-9,12-13H2,1-2H3,(H2,24,26)(H,30,31);4-5,7-8H,3,6,9H2,1-2H3,(H,21,22);4-5,7-8H,3,6,9H2,1-2H3.

What are the key properties of 3-[9-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-methyl-6-oxo-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid;9-iodo-1-methyl-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-one;1-methyl-6-oxo-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepine-9-carboxylic acid?

3-[9-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-methyl-6-oxo-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid;9-iodo-1-methyl-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-one;1-methyl-6-oxo-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepine-9-carboxylic acid has a molecular weight of 1129.03 g/mol, XLogP of 7.26, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[(6-amino-2-pyridinyl)methyl-methylcarbamoyl]-1-methyl-6-oxo-4H-imidazo[1,2-a][1,4]benzodiazepin-5-yl]propanoic acid;9-iodo-1-methyl-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepin-6-one;1-methyl-6-oxo-5-propyl-4H-imidazo[1,2-a][1,4]benzodiazepine-9-carboxylic acid is sourced from PubChem (CID 90860061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).