2-[(4S)-6-(4-chlorophenyl)-8-[2-[[3-[1-[2-[4-[hydroxy(dimethyl)silyl]phenyl]acetyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide

C45H50ClN7O5Si — CID 90365128

IUPAC2-[(4S)-6-(4-chlorophenyl)-8-[2-[[3-[1-[2-[4-[hydroxy(dimethyl)silyl]phenyl]acetyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
SMILESCCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCC(=O)NCc3cccc(C4CCN(C(=O)Cc5ccc([Si](C)(C)O)cc5)CC4)c3)ccc2-n2c(C)nnc21
InChIInChI=1S/C45H50ClN7O5Si/c1-5-47-41(54)26-39-45-51-50-29(2)53(45)40-18-15-36(25-38(40)44(49-39)33-11-13-35(46)14-12-33)58-28-42(55)48-27-31-7-6-8-34(23-31)32-19-21-52(22-20-32)43(56)24-30-9-16-37(17-10-30)59(3,4)57/h6-18,23,25,32,39,57H,5,19-22,24,26-28H2,1-4H3,(H,47,54)(H,48,55)/t39-/m0/s1
InChIKeyKLVQPEZEMHKXPW-KDXMTYKHSA-N
MW832.48 g/mol
LogP5.70
Rot. Bonds13

About 2-[(4S)-6-(4-chlorophenyl)-8-[2-[[3-[1-[2-[4-[hydroxy(dimethyl)silyl]phenyl]acetyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide

2-[(4S)-6-(4-chlorophenyl)-8-[2-[[3-[1-[2-[4-[hydroxy(dimethyl)silyl]phenyl]acetyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide (PubChem CID 90365128) has the molecular formula C45H50ClN7O5Si and a molecular weight of 832.48 g/mol. Its IUPAC name is 2-[(4S)-6-(4-chlorophenyl)-8-[2-[[3-[1-[2-[4-[hydroxy(dimethyl)silyl]phenyl]acetyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(4S)-6-(4-chlorophenyl)-8-[2-[[3-[1-[2-[4-[hydroxy(dimethyl)silyl]phenyl]acetyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
PubChem CID90365128
Molecular FormulaC45H50ClN7O5Si
Molecular Weight832.48 g/mol
Exact Mass831.33
IUPAC Name2-[(4S)-6-(4-chlorophenyl)-8-[2-[[3-[1-[2-[4-[hydroxy(dimethyl)silyl]phenyl]acetyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide
SMILESCCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OCC(=O)NCc3cccc(C4CCN(C(=O)Cc5ccc([Si](C)(C)O)cc5)CC4)c3)ccc2-n2c(C)nnc21
InChIInChI=1S/C45H50ClN7O5Si/c1-5-47-41(54)26-39-45-51-50-29(2)53(45)40-18-15-36(25-38(40)44(49-39)33-11-13-35(46)14-12-33)58-28-42(55)48-27-31-7-6-8-34(23-31)32-19-21-52(22-20-32)43(56)24-30-9-16-37(17-10-30)59(3,4)57/h6-18,23,25,32,39,57H,5,19-22,24,26-28H2,1-4H3,(H,47,54)(H,48,55)/t39-/m0/s1
InChIKeyKLVQPEZEMHKXPW-KDXMTYKHSA-N
XLogP5.70
TPSA151.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.48
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-6-(4-chlorophenyl)-8-[2-[[3-[1-[2-[4-[hydroxy(dimethyl)silyl]phenyl]acetyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[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-[1-[2-[4-[hydroxy(dimethyl)silyl]phenyl]acetyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide (CID 90365128) is 2-[(4S)-6-(4-chlorophenyl)-8-[2-[[3-[1-[2-[4-[hydroxy(dimethyl)silyl]phenyl]acetyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[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-[1-[2-[4-[hydroxy(dimethyl)silyl]phenyl]acetyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[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-[1-[2-[4-[hydroxy(dimethyl)silyl]phenyl]acetyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[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)NCc3cccc(C4CCN(C(=O)Cc5ccc([Si](C)(C)O)cc5)CC4)c3)ccc2-n2c(C)nnc21.
What is the InChIKey of 2-[(4S)-6-(4-chlorophenyl)-8-[2-[[3-[1-[2-[4-[hydroxy(dimethyl)silyl]phenyl]acetyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide?
The InChIKey is KLVQPEZEMHKXPW-KDXMTYKHSA-N. The full InChI is InChI=1S/C45H50ClN7O5Si/c1-5-47-41(54)26-39-45-51-50-29(2)53(45)40-18-15-36(25-38(40)44(49-39)33-11-13-35(46)14-12-33)58-28-42(55)48-27-31-7-6-8-34(23-31)32-19-21-52(22-20-32)43(56)24-30-9-16-37(17-10-30)59(3,4)57/h6-18,23,25,32,39,57H,5,19-22,24,26-28H2,1-4H3,(H,47,54)(H,48,55)/t39-/m0/s1.
What are the key properties of 2-[(4S)-6-(4-chlorophenyl)-8-[2-[[3-[1-[2-[4-[hydroxy(dimethyl)silyl]phenyl]acetyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide?
2-[(4S)-6-(4-chlorophenyl)-8-[2-[[3-[1-[2-[4-[hydroxy(dimethyl)silyl]phenyl]acetyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide has a molecular weight of 832.48 g/mol, XLogP of 5.70, 13 rotatable bonds, 3 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-[1-[2-[4-[hydroxy(dimethyl)silyl]phenyl]acetyl]piperidin-4-yl]phenyl]methylamino]-2-oxoethoxy]-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-4-yl]-N-ethylacetamide is sourced from PubChem (CID 90365128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).