(4S)-6-[2-[2-[(4,6-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]-2-oxoethyl]-4-(2H-indazol-3-ylmethyl)-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one

C39H38N8O2 — CID 46235273

IUPAC(4S)-6-[2-[2-[(4,6-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]-2-oxoethyl]-4-(2H-indazol-3-ylmethyl)-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one
SMILESCc1cc(C)nc(CC2CCCCN2C(=O)CN2C(=O)[C@@H](Cc3[nH]nc4ccccc34)c3nnc(-c4ccccc4)n3-c3ccccc32)c1
InChIInChI=1S/C39H38N8O2/c1-25-20-26(2)40-28(21-25)22-29-14-10-11-19-45(29)36(48)24-46-34-17-8-9-18-35(34)47-37(27-12-4-3-5-13-27)43-44-38(47)31(39(46)49)23-33-30-15-6-7-16-32(30)41-42-33/h3-9,12-13,15-18,20-21,29,31H,10-11,14,19,22-24H2,1-2H3,(H,41,42)/t29?,31-/m0/s1
InChIKeyKSUFGIFEYOLPQC-RDFOUATCSA-N
MW650.79 g/mol
LogP6.12
Rot. Bonds7

About (4S)-6-[2-[2-[(4,6-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]-2-oxoethyl]-4-(2H-indazol-3-ylmethyl)-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one

(4S)-6-[2-[2-[(4,6-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]-2-oxoethyl]-4-(2H-indazol-3-ylmethyl)-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one (PubChem CID 46235273) has the molecular formula C39H38N8O2 and a molecular weight of 650.79 g/mol. Its IUPAC name is (4S)-6-[2-[2-[(4,6-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]-2-oxoethyl]-4-(2H-indazol-3-ylmethyl)-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one.

Molecular Properties

Compound Name(4S)-6-[2-[2-[(4,6-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]-2-oxoethyl]-4-(2H-indazol-3-ylmethyl)-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one
PubChem CID46235273
Molecular FormulaC39H38N8O2
Molecular Weight650.79 g/mol
Exact Mass650.31
IUPAC Name(4S)-6-[2-[2-[(4,6-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]-2-oxoethyl]-4-(2H-indazol-3-ylmethyl)-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one
SMILESCc1cc(C)nc(CC2CCCCN2C(=O)CN2C(=O)[C@@H](Cc3[nH]nc4ccccc34)c3nnc(-c4ccccc4)n3-c3ccccc32)c1
InChIInChI=1S/C39H38N8O2/c1-25-20-26(2)40-28(21-25)22-29-14-10-11-19-45(29)36(48)24-46-34-17-8-9-18-35(34)47-37(27-12-4-3-5-13-27)43-44-38(47)31(39(46)49)23-33-30-15-6-7-16-32(30)41-42-33/h3-9,12-13,15-18,20-21,29,31H,10-11,14,19,22-24H2,1-2H3,(H,41,42)/t29?,31-/m0/s1
InChIKeyKSUFGIFEYOLPQC-RDFOUATCSA-N
XLogP6.12
TPSA112.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.79
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S)-6-[2-[2-[(4,6-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]-2-oxoethyl]-4-(2H-indazol-3-ylmethyl)-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one with MolForge

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Related Compounds

4-(2H-indazol-3-ylmethyl)-6-[2-[2-[(3-methoxyphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one
CID 70881140
4-(1H-indol-3-ylmethyl)-6-[2-oxo-2-[2-(pyridin-2-ylmethyl)pyrrolidin-1-yl]ethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one
CID 70695933
4-(1H-indol-3-ylmethyl)-6-[2-[2-(4-methoxyphenyl)piperidin-1-yl]-2-oxoethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one
CID 70881141
N-benzyl-2-[8,9-difluoro-4-(2H-indazol-3-ylmethyl)-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]-N-propan-2-ylacetamide
CID 58957922
1-[2-[(4,6-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]-4-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)butane-1,4-dione
CID 67358227
3-hydroxy-N-[[1-[2-(2H-indazol-3-yl)acetyl]pyrrolidin-2-yl]methyl]cyclobutane-1-carboxamide
CID 166380494
3-[2-[(6-methyl-2-pyridinyl)methyl]pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one
CID 57329267
[1-(2-methylquinolin-4-yl)piperidin-2-yl]methanol
CID 60716376
3-(2H-indazol-3-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 166259361
(5R)-3-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]-5-methyl-5-naphthalen-1-ylimidazolidine-2,4-dione
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1-[(2R)-2-ethylpiperidin-1-yl]-2-(4-phenylphthalazin-1-yl)sulfanylethanone
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Frequently Asked Questions

What is the IUPAC name of (4S)-6-[2-[2-[(4,6-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]-2-oxoethyl]-4-(2H-indazol-3-ylmethyl)-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one?
The IUPAC name of (4S)-6-[2-[2-[(4,6-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]-2-oxoethyl]-4-(2H-indazol-3-ylmethyl)-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one (CID 46235273) is (4S)-6-[2-[2-[(4,6-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]-2-oxoethyl]-4-(2H-indazol-3-ylmethyl)-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one.
What is the SMILES notation for (4S)-6-[2-[2-[(4,6-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]-2-oxoethyl]-4-(2H-indazol-3-ylmethyl)-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one?
The canonical SMILES for (4S)-6-[2-[2-[(4,6-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]-2-oxoethyl]-4-(2H-indazol-3-ylmethyl)-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one is Cc1cc(C)nc(CC2CCCCN2C(=O)CN2C(=O)[C@@H](Cc3[nH]nc4ccccc34)c3nnc(-c4ccccc4)n3-c3ccccc32)c1.
What is the InChIKey of (4S)-6-[2-[2-[(4,6-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]-2-oxoethyl]-4-(2H-indazol-3-ylmethyl)-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one?
The InChIKey is KSUFGIFEYOLPQC-RDFOUATCSA-N. The full InChI is InChI=1S/C39H38N8O2/c1-25-20-26(2)40-28(21-25)22-29-14-10-11-19-45(29)36(48)24-46-34-17-8-9-18-35(34)47-37(27-12-4-3-5-13-27)43-44-38(47)31(39(46)49)23-33-30-15-6-7-16-32(30)41-42-33/h3-9,12-13,15-18,20-21,29,31H,10-11,14,19,22-24H2,1-2H3,(H,41,42)/t29?,31-/m0/s1.
What are the key properties of (4S)-6-[2-[2-[(4,6-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]-2-oxoethyl]-4-(2H-indazol-3-ylmethyl)-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one?
(4S)-6-[2-[2-[(4,6-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]-2-oxoethyl]-4-(2H-indazol-3-ylmethyl)-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one has a molecular weight of 650.79 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-[2-[2-[(4,6-dimethyl-2-pyridinyl)methyl]piperidin-1-yl]-2-oxoethyl]-4-(2H-indazol-3-ylmethyl)-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one is sourced from PubChem (CID 46235273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).