N-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-3-[3-[hydroxy(dimethyl)silyl]phenyl]benzamide

C37H41ClN6O4Si — CID 144547112

IUPACN-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-3-[3-[hydroxy(dimethyl)silyl]phenyl]benzamide
SMILESCOc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCNC(=O)c1cccc(-c3cccc([Si](C)(C)O)c3)c1)C1NNC(C)N21
InChIInChI=1S/C37H41ClN6O4Si/c1-23-42-43-36-32(41-35(24-11-13-28(38)14-12-24)31-21-29(48-2)15-16-33(31)44(23)36)22-34(45)39-17-18-40-37(46)27-9-5-7-25(19-27)26-8-6-10-30(20-26)49(3,4)47/h5-16,19-21,23,32,36,42-43,47H,17-18,22H2,1-4H3,(H,39,45)(H,40,46)/t23?,32-,36?/m0/s1
InChIKeySGCYRHWSBDUONR-STKVZZMSSA-N
MW697.31 g/mol
LogP4.16
Rot. Bonds10

About N-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-3-[3-[hydroxy(dimethyl)silyl]phenyl]benzamide

N-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-3-[3-[hydroxy(dimethyl)silyl]phenyl]benzamide (PubChem CID 144547112) has the molecular formula C37H41ClN6O4Si and a molecular weight of 697.31 g/mol. Its IUPAC name is N-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-3-[3-[hydroxy(dimethyl)silyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-3-[3-[hydroxy(dimethyl)silyl]phenyl]benzamide
PubChem CID144547112
Molecular FormulaC37H41ClN6O4Si
Molecular Weight697.31 g/mol
Exact Mass696.26
IUPAC NameN-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-3-[3-[hydroxy(dimethyl)silyl]phenyl]benzamide
SMILESCOc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCNC(=O)c1cccc(-c3cccc([Si](C)(C)O)c3)c1)C1NNC(C)N21
InChIInChI=1S/C37H41ClN6O4Si/c1-23-42-43-36-32(41-35(24-11-13-28(38)14-12-24)31-21-29(48-2)15-16-33(31)44(23)36)22-34(45)39-17-18-40-37(46)27-9-5-7-25(19-27)26-8-6-10-30(20-26)49(3,4)47/h5-16,19-21,23,32,36,42-43,47H,17-18,22H2,1-4H3,(H,39,45)(H,40,46)/t23?,32-,36?/m0/s1
InChIKeySGCYRHWSBDUONR-STKVZZMSSA-N
XLogP4.16
TPSA127.32 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.31
LogP ≤ 54.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-3-[3-[hydroxy(dimethyl)silyl]phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[3-[2-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethylcarbamoyl]phenyl]phenyl]boronic acid
CID 78051326
N-[3-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]propyl]-4-[hydroxy(dimethyl)silyl]benzamide
CID 123616820
N-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-4-[[hydroxy(dimethyl)silyl]methoxy]benzamide
CID 90368650
N-[2-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-2,3-dihydroxybenzamide
CID 123581634
N-[5-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]pentyl]-2,3-dihydroxybenzamide
CID 123521071
N-(4-acetamidobutyl)-2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
CID 78051359
N-(5-aminopentyl)-2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetamide
CID 71291587
N-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-3-(3,4-dihydroxyphenyl)propanamide
CID 90368468
3-[[[3-[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]ethylcarbamoyl]phenyl]-dimethylsilyl]oxy-dimethylsilyl]benzoic acid
CID 90365289
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
[3-[3-[2-[[2-[(4S)-8-methoxy-1-methyl-6-(4-methylphenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethylcarbamoyl]phenyl]phenyl]boronic acid
CID 144547499
N-[3-[[2-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]propyl]-3-methylsulfanylbenzamide
CID 123193642

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-3-[3-[hydroxy(dimethyl)silyl]phenyl]benzamide?
The IUPAC name of N-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-3-[3-[hydroxy(dimethyl)silyl]phenyl]benzamide (CID 144547112) is N-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-3-[3-[hydroxy(dimethyl)silyl]phenyl]benzamide.
What is the SMILES notation for N-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-3-[3-[hydroxy(dimethyl)silyl]phenyl]benzamide?
The canonical SMILES for N-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-3-[3-[hydroxy(dimethyl)silyl]phenyl]benzamide is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCNC(=O)c1cccc(-c3cccc([Si](C)(C)O)c3)c1)C1NNC(C)N21.
What is the InChIKey of N-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-3-[3-[hydroxy(dimethyl)silyl]phenyl]benzamide?
The InChIKey is SGCYRHWSBDUONR-STKVZZMSSA-N. The full InChI is InChI=1S/C37H41ClN6O4Si/c1-23-42-43-36-32(41-35(24-11-13-28(38)14-12-24)31-21-29(48-2)15-16-33(31)44(23)36)22-34(45)39-17-18-40-37(46)27-9-5-7-25(19-27)26-8-6-10-30(20-26)49(3,4)47/h5-16,19-21,23,32,36,42-43,47H,17-18,22H2,1-4H3,(H,39,45)(H,40,46)/t23?,32-,36?/m0/s1.
What are the key properties of N-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-3-[3-[hydroxy(dimethyl)silyl]phenyl]benzamide?
N-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-3-[3-[hydroxy(dimethyl)silyl]phenyl]benzamide has a molecular weight of 697.31 g/mol, XLogP of 4.16, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[(4S)-6-(4-chlorophenyl)-8-methoxy-1-methyl-2,3,3a,4-tetrahydro-1H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]acetyl]amino]ethyl]-3-[3-[hydroxy(dimethyl)silyl]phenyl]benzamide is sourced from PubChem (CID 144547112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).