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

C32H39ClN6O5Si — CID 90368650

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]-4-[[hydroxy(dimethyl)silyl]methoxy]benzamide
SMILESCOc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCNC(=O)c1ccc(OC[Si](C)(C)O)cc1)C1NNC(C)N21
InChIInChI=1S/C32H39ClN6O5Si/c1-20-37-38-31-27(18-29(40)34-15-16-35-32(41)22-7-11-24(12-8-22)44-19-45(3,4)42)36-30(21-5-9-23(33)10-6-21)26-17-25(43-2)13-14-28(26)39(20)31/h5-14,17,20,27,31,37-38,42H,15-16,18-19H2,1-4H3,(H,34,40)(H,35,41)/t20?,27-,31?/m0/s1
InChIKeyZLTRINKZHVYRLV-YUGWNNLLSA-N
MW651.24 g/mol
LogP3.21
Rot. Bonds11

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]-4-[[hydroxy(dimethyl)silyl]methoxy]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]-4-[[hydroxy(dimethyl)silyl]methoxy]benzamide (PubChem CID 90368650) has the molecular formula C32H39ClN6O5Si and a molecular weight of 651.24 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]-4-[[hydroxy(dimethyl)silyl]methoxy]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]-4-[[hydroxy(dimethyl)silyl]methoxy]benzamide
PubChem CID90368650
Molecular FormulaC32H39ClN6O5Si
Molecular Weight651.24 g/mol
Exact Mass650.24
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]-4-[[hydroxy(dimethyl)silyl]methoxy]benzamide
SMILESCOc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCNC(=O)c1ccc(OC[Si](C)(C)O)cc1)C1NNC(C)N21
InChIInChI=1S/C32H39ClN6O5Si/c1-20-37-38-31-27(18-29(40)34-15-16-35-32(41)22-7-11-24(12-8-22)44-19-45(3,4)42)36-30(21-5-9-23(33)10-6-21)26-17-25(43-2)13-14-28(26)39(20)31/h5-14,17,20,27,31,37-38,42H,15-16,18-19H2,1-4H3,(H,34,40)(H,35,41)/t20?,27-,31?/m0/s1
InChIKeyZLTRINKZHVYRLV-YUGWNNLLSA-N
XLogP3.21
TPSA136.55 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.24
LogP ≤ 53.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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]-4-[[hydroxy(dimethyl)silyl]methoxy]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

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]-3-[3-[hydroxy(dimethyl)silyl]phenyl]benzamide
CID 144547112
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-(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
[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-(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-[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-[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
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
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
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
2-[(6S)-16-(acetamidomethyl)-4-(4-chlorophenyl)-10-methyl-15-oxa-5,8,9,11-tetrazatetracyclo[7.5.2.03,12.07,11]hexadeca-1,3(12),4,13-tetraen-6-yl]-N-ethylacetamide
CID 90368571

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]-4-[[hydroxy(dimethyl)silyl]methoxy]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]-4-[[hydroxy(dimethyl)silyl]methoxy]benzamide (CID 90368650) 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]-4-[[hydroxy(dimethyl)silyl]methoxy]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]-4-[[hydroxy(dimethyl)silyl]methoxy]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]-4-[[hydroxy(dimethyl)silyl]methoxy]benzamide is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCNC(=O)c1ccc(OC[Si](C)(C)O)cc1)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]-4-[[hydroxy(dimethyl)silyl]methoxy]benzamide?
The InChIKey is ZLTRINKZHVYRLV-YUGWNNLLSA-N. The full InChI is InChI=1S/C32H39ClN6O5Si/c1-20-37-38-31-27(18-29(40)34-15-16-35-32(41)22-7-11-24(12-8-22)44-19-45(3,4)42)36-30(21-5-9-23(33)10-6-21)26-17-25(43-2)13-14-28(26)39(20)31/h5-14,17,20,27,31,37-38,42H,15-16,18-19H2,1-4H3,(H,34,40)(H,35,41)/t20?,27-,31?/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]-4-[[hydroxy(dimethyl)silyl]methoxy]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]-4-[[hydroxy(dimethyl)silyl]methoxy]benzamide has a molecular weight of 651.24 g/mol, XLogP of 3.21, 11 rotatable bonds, 5 hydrogen bond donors, and 9 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]-4-[[hydroxy(dimethyl)silyl]methoxy]benzamide is sourced from PubChem (CID 90368650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).