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

C34H31IN6O5 — CID 144547300

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

N-[2-[2-(7,8-dihydroxynaphthalen-2-yl)ethylamino]-2-oxoethyl]-2-[(4S)-6-(4-iodophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide (PubChem CID 144547300) has the molecular formula C34H31IN6O5 and a molecular weight of 730.56 g/mol. Its IUPAC name is N-[2-[2-(7,8-dihydroxynaphthalen-2-yl)ethylamino]-2-oxoethyl]-2-[(4S)-6-(4-iodophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-(7,8-dihydroxynaphthalen-2-yl)ethylamino]-2-oxoethyl]-2-[(4S)-6-(4-iodophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
• PubChem CID: 144547300
• Molecular Formula: C34H31IN6O5
• Molecular Weight: 730.56 g/mol
• Exact Mass: 730.14
• IUPAC Name: N-[2-[2-(7,8-dihydroxynaphthalen-2-yl)ethylamino]-2-oxoethyl]-2-[(4S)-6-(4-iodophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
• SMILES: COc1ccc2c(c1)C(c1ccc(I)cc1)=N[C@@H](CC(=O)NCC(=O)NCCc1ccc3ccc(O)c(O)c3c1)c1nnc(C)n1-2
• InChI: InChI=1S/C34H31IN6O5/c1-19-39-40-34-27(38-32(22-5-8-23(35)9-6-22)26-16-24(46-2)10-11-28(26)41(19)34)17-30(43)37-18-31(44)36-14-13-20-3-4-21-7-12-29(42)33(45)25(21)15-20/h3-12,15-16,27,42,45H,13-14,17-18H2,1-2H3,(H,36,44)(H,37,43)/t27-/m0/s1
• InChIKey: YDUJTWYYYYKFLM-MHZLTWQESA-N
• XLogP: 4.51
• 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	730.56
LogP ≤ 5	4.51
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[2-[2-(7,8-dihydroxynaphthalen-2-yl)ethylamino]-2-oxoethyl]-2-[(4S)-6-(4-iodophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide (CID 144547300) is N-[2-[2-(7,8-dihydroxynaphthalen-2-yl)ethylamino]-2-oxoethyl]-2-[(4S)-6-(4-iodophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide.

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

The canonical SMILES for N-[2-[2-(7,8-dihydroxynaphthalen-2-yl)ethylamino]-2-oxoethyl]-2-[(4S)-6-(4-iodophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide is COc1ccc2c(c1)C(c1ccc(I)cc1)=N[C@@H](CC(=O)NCC(=O)NCCc1ccc3ccc(O)c(O)c3c1)c1nnc(C)n1-2.

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

The InChIKey is YDUJTWYYYYKFLM-MHZLTWQESA-N. The full InChI is InChI=1S/C34H31IN6O5/c1-19-39-40-34-27(38-32(22-5-8-23(35)9-6-22)26-16-24(46-2)10-11-28(26)41(19)34)17-30(43)37-18-31(44)36-14-13-20-3-4-21-7-12-29(42)33(45)25(21)15-20/h3-12,15-16,27,42,45H,13-14,17-18H2,1-2H3,(H,36,44)(H,37,43)/t27-/m0/s1.

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

N-[2-[2-(7,8-dihydroxynaphthalen-2-yl)ethylamino]-2-oxoethyl]-2-[(4S)-6-(4-iodophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide has a molecular weight of 730.56 g/mol, XLogP of 4.51, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(7,8-dihydroxynaphthalen-2-yl)ethylamino]-2-oxoethyl]-2-[(4S)-6-(4-iodophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide is sourced from PubChem (CID 144547300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).