ethyl 3-[(4S)-8-ethyl-9-methoxy-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;4-methylbenzenesulfonic acid

C32H36N4O6S — CID 167640951

About ethyl 3-[(4S)-8-ethyl-9-methoxy-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;4-methylbenzenesulfonic acid

ethyl 3-[(4S)-8-ethyl-9-methoxy-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;4-methylbenzenesulfonic acid (PubChem CID 167640951) has the molecular formula C32H36N4O6S and a molecular weight of 604.73 g/mol. Its IUPAC name is ethyl 3-[(4S)-8-ethyl-9-methoxy-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: ethyl 3-[(4S)-8-ethyl-9-methoxy-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;4-methylbenzenesulfonic acid
• PubChem CID: 167640951
• Molecular Formula: C32H36N4O6S
• Molecular Weight: 604.73 g/mol
• Exact Mass: 604.24
• IUPAC Name: ethyl 3-[(4S)-8-ethyl-9-methoxy-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;4-methylbenzenesulfonic acid
• SMILES: CCOC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(CC)c(OC)cc2-n2c(C)cnc21.Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C25H28N4O3.C7H8O3S/c1-5-17-13-18-21(14-22(17)31-4)29-16(3)15-27-25(29)20(10-11-23(30)32-6-2)28-24(18)19-9-7-8-12-26-19;1-6-2-4-7(5-3-6)11(8,9)10/h7-9,12-15,20H,5-6,10-11H2,1-4H3;2-5H,1H3,(H,8,9,10)/t20-;/m0./s1
• InChIKey: QVNCCWPUNCPQKH-BDQAORGHSA-N
• XLogP: 5.62
• TPSA: 132.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.73
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4S)-8-ethyl-9-methoxy-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;4-methylbenzenesulfonic acid?

The IUPAC name of ethyl 3-[(4S)-8-ethyl-9-methoxy-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;4-methylbenzenesulfonic acid (CID 167640951) is ethyl 3-[(4S)-8-ethyl-9-methoxy-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;4-methylbenzenesulfonic acid.

What is the SMILES notation for ethyl 3-[(4S)-8-ethyl-9-methoxy-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;4-methylbenzenesulfonic acid?

The canonical SMILES for ethyl 3-[(4S)-8-ethyl-9-methoxy-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;4-methylbenzenesulfonic acid is CCOC(=O)CC[C@@H]1N=C(c2ccccn2)c2cc(CC)c(OC)cc2-n2c(C)cnc21.Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of ethyl 3-[(4S)-8-ethyl-9-methoxy-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;4-methylbenzenesulfonic acid?

The InChIKey is QVNCCWPUNCPQKH-BDQAORGHSA-N. The full InChI is InChI=1S/C25H28N4O3.C7H8O3S/c1-5-17-13-18-21(14-22(17)31-4)29-16(3)15-27-25(29)20(10-11-23(30)32-6-2)28-24(18)19-9-7-8-12-26-19;1-6-2-4-7(5-3-6)11(8,9)10/h7-9,12-15,20H,5-6,10-11H2,1-4H3;2-5H,1H3,(H,8,9,10)/t20-;/m0./s1.

What are the key properties of ethyl 3-[(4S)-8-ethyl-9-methoxy-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;4-methylbenzenesulfonic acid?

ethyl 3-[(4S)-8-ethyl-9-methoxy-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;4-methylbenzenesulfonic acid has a molecular weight of 604.73 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(4S)-8-ethyl-9-methoxy-1-methyl-6-pyridin-2-yl-4H-imidazo[1,2-a][1,4]benzodiazepin-4-yl]propanoate;4-methylbenzenesulfonic acid is sourced from PubChem (CID 167640951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).