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

C32H28ClN5O4 — CID 90365139

IUPAC2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(7,8-dihydroxynaphthalen-2-yl)ethyl]acetamide
SMILESCOc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCc1ccc3ccc(O)c(O)c3c1)c1nnc(C)n1-2
InChIInChI=1S/C32H28ClN5O4/c1-18-36-37-32-26(17-29(40)34-14-13-19-3-4-20-7-12-28(39)31(41)24(20)15-19)35-30(21-5-8-22(33)9-6-21)25-16-23(42-2)10-11-27(25)38(18)32/h3-12,15-16,26,39,41H,13-14,17H2,1-2H3,(H,34,40)/t26-/m0/s1
InChIKeyDFDRSBBDLASBSE-SANMLTNESA-N
MW582.06 g/mol
LogP5.44
Rot. Bonds7

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-(7,8-dihydroxynaphthalen-2-yl)ethyl]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-(7,8-dihydroxynaphthalen-2-yl)ethyl]acetamide (PubChem CID 90365139) has the molecular formula C32H28ClN5O4 and a molecular weight of 582.06 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-(7,8-dihydroxynaphthalen-2-yl)ethyl]acetamide.

Molecular Properties

Compound Name2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(7,8-dihydroxynaphthalen-2-yl)ethyl]acetamide
PubChem CID90365139
Molecular FormulaC32H28ClN5O4
Molecular Weight582.06 g/mol
Exact Mass581.18
IUPAC Name2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(7,8-dihydroxynaphthalen-2-yl)ethyl]acetamide
SMILESCOc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCc1ccc3ccc(O)c(O)c3c1)c1nnc(C)n1-2
InChIInChI=1S/C32H28ClN5O4/c1-18-36-37-32-26(17-29(40)34-14-13-19-3-4-20-7-12-28(39)31(41)24(20)15-19)35-30(21-5-8-22(33)9-6-21)25-16-23(42-2)10-11-27(25)38(18)32/h3-12,15-16,26,39,41H,13-14,17H2,1-2H3,(H,34,40)/t26-/m0/s1
InChIKeyDFDRSBBDLASBSE-SANMLTNESA-N
XLogP5.44
TPSA121.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.06
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
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
2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(2-phenylethyl)acetamide
CID 67193994
N-[2-(2-bromoquinolin-7-yl)ethyl]-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
CID 89426514
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-[3-hydroxy-4-(hydroxymethyl)phenyl]ethylamino]-2-oxoethyl]acetamide
CID 90365231
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(6,7-dihydroxyquinolin-2-yl)ethyl]acetamide
CID 136626593
2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-(3-dimethylsilyl-1-benzothiophen-6-yl)ethyl]acetamide
CID 137331057
[6-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-1H-benzimidazol-2-yl]boronic acid
CID 90365198
2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-[2-[hydroxy(dimethyl)silyl]ethyl]acetamide
CID 90365196
N-[5-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]pentyl]-2,3-dihydroxybenzamide
CID 78051344
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-[hydroxy(dimethyl)silyl]acetyl]amino]ethyl]acetamide
CID 90365255
N-[2-[2-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethoxy]ethoxy]ethyl]-2,3-dihydroxybenzamide
CID 71291675

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-(7,8-dihydroxynaphthalen-2-yl)ethyl]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-(7,8-dihydroxynaphthalen-2-yl)ethyl]acetamide (CID 90365139) 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-(7,8-dihydroxynaphthalen-2-yl)ethyl]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-(7,8-dihydroxynaphthalen-2-yl)ethyl]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-(7,8-dihydroxynaphthalen-2-yl)ethyl]acetamide is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCc1ccc3ccc(O)c(O)c3c1)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-(7,8-dihydroxynaphthalen-2-yl)ethyl]acetamide?
The InChIKey is DFDRSBBDLASBSE-SANMLTNESA-N. The full InChI is InChI=1S/C32H28ClN5O4/c1-18-36-37-32-26(17-29(40)34-14-13-19-3-4-20-7-12-28(39)31(41)24(20)15-19)35-30(21-5-8-22(33)9-6-21)25-16-23(42-2)10-11-27(25)38(18)32/h3-12,15-16,26,39,41H,13-14,17H2,1-2H3,(H,34,40)/t26-/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-(7,8-dihydroxynaphthalen-2-yl)ethyl]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-(7,8-dihydroxynaphthalen-2-yl)ethyl]acetamide has a molecular weight of 582.06 g/mol, XLogP of 5.44, 7 rotatable bonds, 3 hydrogen bond donors, and 8 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-(7,8-dihydroxynaphthalen-2-yl)ethyl]acetamide is sourced from PubChem (CID 90365139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).