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

C39H37N7O3 — CID 70881140

IUPAC4-(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
SMILESCOc1cccc(CC2CCCCN2C(=O)CN2C(=O)C(Cc3[nH]nc4ccccc34)c3nnc(-c4ccccc4)n3-c3ccccc32)c1
InChIInChI=1S/C39H37N7O3/c1-49-29-16-11-12-26(23-29)22-28-15-9-10-21-44(28)36(47)25-45-34-19-7-8-20-35(34)46-37(27-13-3-2-4-14-27)42-43-38(46)31(39(45)48)24-33-30-17-5-6-18-32(30)40-41-33/h2-8,11-14,16-20,23,28,31H,9-10,15,21-22,24-25H2,1H3,(H,40,41)
InChIKeyJXIMNFATSXLNJV-UHFFFAOYSA-N
MW651.77 g/mol
LogP6.12
Rot. Bonds8

About 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

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 (PubChem CID 70881140) has the molecular formula C39H37N7O3 and a molecular weight of 651.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID70881140
Molecular FormulaC39H37N7O3
Molecular Weight651.77 g/mol
Exact Mass651.30
IUPAC Name4-(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
SMILESCOc1cccc(CC2CCCCN2C(=O)CN2C(=O)C(Cc3[nH]nc4ccccc34)c3nnc(-c4ccccc4)n3-c3ccccc32)c1
InChIInChI=1S/C39H37N7O3/c1-49-29-16-11-12-26(23-29)22-28-15-9-10-21-44(28)36(47)25-45-34-19-7-8-20-35(34)46-37(27-13-3-2-4-14-27)42-43-38(46)31(39(45)48)24-33-30-17-5-6-18-32(30)40-41-33/h2-8,11-14,16-20,23,28,31H,9-10,15,21-22,24-25H2,1H3,(H,40,41)
InChIKeyJXIMNFATSXLNJV-UHFFFAOYSA-N
XLogP6.12
TPSA109.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.77
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 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

(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
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
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
N-[2-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]-2-oxoethyl]-4-phenylbenzamide
CID 55956031
2-[[4-benzyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-1-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone
CID 55898802
[3-(3-chlorophenyl)-1H-pyrazol-5-yl]-[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methanone
CID 55956800
2-[2-[(3-methoxyphenyl)methyl]pyrrolidine-1-carbonyl]-1H-pyridin-4-one
CID 136562658
2-[1-[2-(3-methoxyphenyl)acetyl]piperidin-2-yl]acetic acid
CID 61009136
1-[(3-methoxyphenyl)methylcarbamoyl]piperidine-2-carboxylic acid
CID 61208442
1-[2-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 43421553
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 66262478
methyl 4-[(2R)-2-benzylpiperidin-1-yl]-4-oxobutanoate
CID 95310445

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(CC2CCCCN2C(=O)CN2C(=O)C(Cc3[nH]nc4ccccc34)c3nnc(-c4ccccc4)n3-c3ccccc32)c1.
What is the InChIKey of 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?
The InChIKey is JXIMNFATSXLNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37N7O3/c1-49-29-16-11-12-26(23-29)22-28-15-9-10-21-44(28)36(47)25-45-34-19-7-8-20-35(34)46-37(27-13-3-2-4-14-27)42-43-38(46)31(39(45)48)24-33-30-17-5-6-18-32(30)40-41-33/h2-8,11-14,16-20,23,28,31H,9-10,15,21-22,24-25H2,1H3,(H,40,41).
What are the key properties of 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?
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 has a molecular weight of 651.77 g/mol, XLogP of 6.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70881140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).