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

C39H36N6O3 — CID 70881141

IUPAC4-(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
SMILESCOc1ccc(C2CCCCN2C(=O)CN2C(=O)C(Cc3c[nH]c4ccccc34)c3nnc(-c4ccccc4)n3-c3ccccc32)cc1
InChIInChI=1S/C39H36N6O3/c1-48-29-20-18-26(19-21-29)33-15-9-10-22-43(33)36(46)25-44-34-16-7-8-17-35(34)45-37(27-11-3-2-4-12-27)41-42-38(45)31(39(44)47)23-28-24-40-32-14-6-5-13-30(28)32/h2-8,11-14,16-21,24,31,33,40H,9-10,15,22-23,25H2,1H3
InChIKeyHTCQFRAHCJBFTK-UHFFFAOYSA-N
MW636.76 g/mol
LogP6.85
Rot. Bonds7

About 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

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 (PubChem CID 70881141) has the molecular formula C39H36N6O3 and a molecular weight of 636.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID70881141
Molecular FormulaC39H36N6O3
Molecular Weight636.76 g/mol
Exact Mass636.28
IUPAC Name4-(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
SMILESCOc1ccc(C2CCCCN2C(=O)CN2C(=O)C(Cc3c[nH]c4ccccc34)c3nnc(-c4ccccc4)n3-c3ccccc32)cc1
InChIInChI=1S/C39H36N6O3/c1-48-29-20-18-26(19-21-29)33-15-9-10-22-43(33)36(46)25-44-34-16-7-8-17-35(34)45-37(27-11-3-2-4-12-27)41-42-38(45)31(39(44)47)23-28-24-40-32-14-6-5-13-30(28)32/h2-8,11-14,16-21,24,31,33,40H,9-10,15,22-23,25H2,1H3
InChIKeyHTCQFRAHCJBFTK-UHFFFAOYSA-N
XLogP6.85
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.76
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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-(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
3-[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione
CID 17411657
(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
N-benzyl-2-[8,9-difluoro-4-(1H-indol-3-ylmethyl)-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]-N-propan-2-ylacetamide
CID 58957927
4-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]-2-methyl-1,4-benzoxazin-3-one
CID 46678516
4-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-1,4-benzothiazin-3-one
CID 134031168
1-[2-[2-(4-methoxyphenyl)azepan-1-yl]-2-oxoethyl]-3-phenylpyrazole-4-carboxamide
CID 138042409
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 46975041
1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(2-phenyl-1,3-thiazol-4-yl)ethanone
CID 51600193
2-[4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 3480729
2-[(4R)-4-(1H-indol-3-ylmethyl)-2,5-dioxoimidazolidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 2653207

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C2CCCCN2C(=O)CN2C(=O)C(Cc3c[nH]c4ccccc34)c3nnc(-c4ccccc4)n3-c3ccccc32)cc1.
What is the InChIKey of 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?
The InChIKey is HTCQFRAHCJBFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N6O3/c1-48-29-20-18-26(19-21-29)33-15-9-10-22-43(33)36(46)25-44-34-16-7-8-17-35(34)45-37(27-11-3-2-4-12-27)41-42-38(45)31(39(44)47)23-28-24-40-32-14-6-5-13-30(28)32/h2-8,11-14,16-21,24,31,33,40H,9-10,15,22-23,25H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 636.76 g/mol, XLogP of 6.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70881141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).