3-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]-N-(2,3-dihydroxyphenyl)propanamide

C30H29ClN6O5 — CID 90365272

About 3-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]-N-(2,3-dihydroxyphenyl)propanamide

3-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]-N-(2,3-dihydroxyphenyl)propanamide (PubChem CID 90365272) has the molecular formula C30H29ClN6O5 and a molecular weight of 589.05 g/mol. Its IUPAC name is 3-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]-N-(2,3-dihydroxyphenyl)propanamide.

Molecular Properties

• Compound Name: 3-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]-N-(2,3-dihydroxyphenyl)propanamide
• PubChem CID: 90365272
• Molecular Formula: C30H29ClN6O5
• Molecular Weight: 589.05 g/mol
• Exact Mass: 588.19
• IUPAC Name: 3-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]-N-(2,3-dihydroxyphenyl)propanamide
• SMILES: CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCCC(=O)Nc3cccc(O)c3O)ccc2-n2c(C)nnc21
• InChI: InChI=1S/C30H29ClN6O5/c1-3-32-27(40)16-23-30-36-35-17(2)37(30)24-12-11-20(15-21(24)28(34-23)18-7-9-19(31)10-8-18)42-14-13-26(39)33-22-5-4-6-25(38)29(22)41/h4-12,15,23,38,41H,3,13-14,16H2,1-2H3,(H,32,40)(H,33,39)/t23-/m0/s1
• InChIKey: RQGICDASQCACLO-QHCPKHFHSA-N
• XLogP: 4.47
• TPSA: 150.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.05
LogP ≤ 5	4.47
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 3-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]-N-(2,3-dihydroxyphenyl)propanamide?

The IUPAC name of 3-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]-N-(2,3-dihydroxyphenyl)propanamide (CID 90365272) is 3-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]-N-(2,3-dihydroxyphenyl)propanamide.

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

The canonical SMILES for 3-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]-N-(2,3-dihydroxyphenyl)propanamide is CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCCC(=O)Nc3cccc(O)c3O)ccc2-n2c(C)nnc21.

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

The InChIKey is RQGICDASQCACLO-QHCPKHFHSA-N. The full InChI is InChI=1S/C30H29ClN6O5/c1-3-32-27(40)16-23-30-36-35-17(2)37(30)24-12-11-20(15-21(24)28(34-23)18-7-9-19(31)10-8-18)42-14-13-26(39)33-22-5-4-6-25(38)29(22)41/h4-12,15,23,38,41H,3,13-14,16H2,1-2H3,(H,32,40)(H,33,39)/t23-/m0/s1.

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

3-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]-N-(2,3-dihydroxyphenyl)propanamide has a molecular weight of 589.05 g/mol, XLogP of 4.47, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(4S)-6-(4-chlorophenyl)-4-[2-(ethylamino)-2-oxoethyl]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-8-yl]oxy]-N-(2,3-dihydroxyphenyl)propanamide is sourced from PubChem (CID 90365272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).