2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[2-(6,7-dihydroxynaphthalen-2-yl)ethylamino]-2-oxoethyl]acetamide

C34H31ClN6O5 — CID 90365258

About 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[2-(6,7-dihydroxynaphthalen-2-yl)ethylamino]-2-oxoethyl]acetamide

2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[2-(6,7-dihydroxynaphthalen-2-yl)ethylamino]-2-oxoethyl]acetamide (PubChem CID 90365258) has the molecular formula C34H31ClN6O5 and a molecular weight of 639.11 g/mol. Its IUPAC name is 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[2-(6,7-dihydroxynaphthalen-2-yl)ethylamino]-2-oxoethyl]acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[2-(6,7-dihydroxynaphthalen-2-yl)ethylamino]-2-oxoethyl]acetamide
• PubChem CID: 90365258
• Molecular Formula: C34H31ClN6O5
• Molecular Weight: 639.11 g/mol
• Exact Mass: 638.20
• IUPAC Name: 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[2-(6,7-dihydroxynaphthalen-2-yl)ethylamino]-2-oxoethyl]acetamide
• SMILES: COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCC(=O)NCCc1ccc3cc(O)c(O)cc3c1)c1nnc(C)n1-2
• InChI: InChI=1S/C34H31ClN6O5/c1-19-39-40-34-27(38-33(21-5-7-24(35)8-6-21)26-16-25(46-2)9-10-28(26)41(19)34)17-31(44)37-18-32(45)36-12-11-20-3-4-22-14-29(42)30(43)15-23(22)13-20/h3-10,13-16,27,42-43H,11-12,17-18H2,1-2H3,(H,36,45)(H,37,44)/t27-/m0/s1
• InChIKey: BDFBZFJIFFXFKJ-MHZLTWQESA-N
• XLogP: 4.56
• TPSA: 150.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	639.11
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[2-(6,7-dihydroxynaphthalen-2-yl)ethylamino]-2-oxoethyl]acetamide?

The IUPAC name of 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[2-(6,7-dihydroxynaphthalen-2-yl)ethylamino]-2-oxoethyl]acetamide (CID 90365258) is 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[2-(6,7-dihydroxynaphthalen-2-yl)ethylamino]-2-oxoethyl]acetamide.

What is the SMILES notation for 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[2-(6,7-dihydroxynaphthalen-2-yl)ethylamino]-2-oxoethyl]acetamide?

The canonical SMILES for 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[2-(6,7-dihydroxynaphthalen-2-yl)ethylamino]-2-oxoethyl]acetamide is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCC(=O)NCCc1ccc3cc(O)c(O)cc3c1)c1nnc(C)n1-2.

What is the InChIKey of 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[2-(6,7-dihydroxynaphthalen-2-yl)ethylamino]-2-oxoethyl]acetamide?

The InChIKey is BDFBZFJIFFXFKJ-MHZLTWQESA-N. The full InChI is InChI=1S/C34H31ClN6O5/c1-19-39-40-34-27(38-33(21-5-7-24(35)8-6-21)26-16-25(46-2)9-10-28(26)41(19)34)17-31(44)37-18-32(45)36-12-11-20-3-4-22-14-29(42)30(43)15-23(22)13-20/h3-10,13-16,27,42-43H,11-12,17-18H2,1-2H3,(H,36,45)(H,37,44)/t27-/m0/s1.

What are the key properties of 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[2-(6,7-dihydroxynaphthalen-2-yl)ethylamino]-2-oxoethyl]acetamide?

2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[2-(6,7-dihydroxynaphthalen-2-yl)ethylamino]-2-oxoethyl]acetamide has a molecular weight of 639.11 g/mol, XLogP of 4.56, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[2-(6,7-dihydroxynaphthalen-2-yl)ethylamino]-2-oxoethyl]acetamide is sourced from PubChem (CID 90365258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).