2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide

C29H31ClN6O5 — CID 90368557

About 2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide

2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide (PubChem CID 90368557) has the molecular formula C29H31ClN6O5 and a molecular weight of 579.06 g/mol. Its IUPAC name is 2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide.

Molecular Properties

• Compound Name: 2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
• PubChem CID: 90368557
• Molecular Formula: C29H31ClN6O5
• Molecular Weight: 579.06 g/mol
• Exact Mass: 578.20
• IUPAC Name: 2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
• SMILES: CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCC(=O)Nc3ccc(O)c(O)c3)ccc2N2C(C)NNC12
• InChI: InChI=1S/C29H31ClN6O5/c1-3-31-26(39)14-22-29-35-34-16(2)36(29)23-10-9-20(13-21(23)28(33-22)17-4-6-18(30)7-5-17)41-15-27(40)32-19-8-11-24(37)25(38)12-19/h4-13,16,22,29,34-35,37-38H,3,14-15H2,1-2H3,(H,31,39)(H,32,40)/t16?,22-,29?/m0/s1
• InChIKey: CIXTWJMIMBAFEO-HBLOIKIRSA-N
• XLogP: 3.10
• TPSA: 147.55 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.06
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide?

The IUPAC name of 2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide (CID 90368557) is 2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide.

What is the SMILES notation for 2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide?

The canonical SMILES for 2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide is CCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCC(=O)Nc3ccc(O)c(O)c3)ccc2N2C(C)NNC12.

What is the InChIKey of 2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide?

The InChIKey is CIXTWJMIMBAFEO-HBLOIKIRSA-N. The full InChI is InChI=1S/C29H31ClN6O5/c1-3-31-26(39)14-22-29-35-34-16(2)36(29)23-10-9-20(13-21(23)28(33-22)17-4-6-18(30)7-5-17)41-15-27(40)32-19-8-11-24(37)25(38)12-19/h4-13,16,22,29,34-35,37-38H,3,14-15H2,1-2H3,(H,31,39)(H,32,40)/t16?,22-,29?/m0/s1.

What are the key properties of 2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide?

2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide has a molecular weight of 579.06 g/mol, XLogP of 3.10, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-6-(4-chlorophenyl)-8-[2-(3,4-dihydroxyanilino)-2-oxoethoxy]-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide is sourced from PubChem (CID 90368557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).