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

C32H39ClN6O4Si — CID 123616820

IUPACN-[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
SMILESCOc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(CC(=O)NCCCNC(=O)c1ccc([Si](C)(C)O)cc1)C1NNC(C)N21
InChIInChI=1S/C32H39ClN6O4Si/c1-20-37-38-31-27(19-29(40)34-16-5-17-35-32(41)22-8-13-25(14-9-22)44(3,4)42)36-30(21-6-10-23(33)11-7-21)26-18-24(43-2)12-15-28(26)39(20)31/h6-15,18,20,27,31,37-38,42H,5,16-17,19H2,1-4H3,(H,34,40)(H,35,41)
InChIKeyQMAHUMDXCUUVRW-UHFFFAOYSA-N
MW635.24 g/mol
LogP2.89
Rot. Bonds10

About 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

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 (PubChem CID 123616820) has the molecular formula C32H39ClN6O4Si and a molecular weight of 635.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID123616820
Molecular FormulaC32H39ClN6O4Si
Molecular Weight635.24 g/mol
Exact Mass634.25
IUPAC NameN-[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
SMILESCOc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(CC(=O)NCCCNC(=O)c1ccc([Si](C)(C)O)cc1)C1NNC(C)N21
InChIInChI=1S/C32H39ClN6O4Si/c1-20-37-38-31-27(19-29(40)34-16-5-17-35-32(41)22-8-13-25(14-9-22)44(3,4)42)36-30(21-6-10-23(33)11-7-21)26-18-24(43-2)12-15-28(26)39(20)31/h6-15,18,20,27,31,37-38,42H,5,16-17,19H2,1-4H3,(H,34,40)(H,35,41)
InChIKeyQMAHUMDXCUUVRW-UHFFFAOYSA-N
XLogP2.89
TPSA127.32 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.24
LogP ≤ 52.89
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-[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 with MolForge

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Related Compounds

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-[(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-(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-[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-[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
[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-[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
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
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-[6-(4-chlorophenyl)-8-methoxy-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-(4-methylpentyl)acetamide
CID 123176293

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc2c(c1)C(c1ccc(Cl)cc1)=NC(CC(=O)NCCCNC(=O)c1ccc([Si](C)(C)O)cc1)C1NNC(C)N21.
What is the InChIKey of 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?
The InChIKey is QMAHUMDXCUUVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClN6O4Si/c1-20-37-38-31-27(19-29(40)34-16-5-17-35-32(41)22-8-13-25(14-9-22)44(3,4)42)36-30(21-6-10-23(33)11-7-21)26-18-24(43-2)12-15-28(26)39(20)31/h6-15,18,20,27,31,37-38,42H,5,16-17,19H2,1-4H3,(H,34,40)(H,35,41).
What are the key properties of 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?
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 has a molecular weight of 635.24 g/mol, XLogP of 2.89, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123616820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).