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

C38H35N7O2 — CID 70691750

IUPAC(4S)-6-[2-(2-benzylpiperidin-1-yl)-2-oxoethyl]-4-(2H-indazol-3-ylmethyl)-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one
SMILESO=C1[C@@H](Cc2[nH]nc3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc2N1CC(=O)N1CCCCC1Cc1ccccc1
InChIInChI=1S/C38H35N7O2/c46-35(43-22-12-11-17-28(43)23-26-13-3-1-4-14-26)25-44-33-20-9-10-21-34(33)45-36(27-15-5-2-6-16-27)41-42-37(45)30(38(44)47)24-32-29-18-7-8-19-31(29)39-40-32/h1-10,13-16,18-21,28,30H,11-12,17,22-25H2,(H,39,40)/t28?,30-/m0/s1
InChIKeyHKGBTCUFUULILA-TXDWVUBVSA-N
MW621.75 g/mol
LogP6.11
Rot. Bonds7

About (4S)-6-[2-(2-benzylpiperidin-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-benzylpiperidin-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 70691750) has the molecular formula C38H35N7O2 and a molecular weight of 621.75 g/mol. Its IUPAC name is (4S)-6-[2-(2-benzylpiperidin-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-benzylpiperidin-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 CID70691750
Molecular FormulaC38H35N7O2
Molecular Weight621.75 g/mol
Exact Mass621.29
IUPAC Name(4S)-6-[2-(2-benzylpiperidin-1-yl)-2-oxoethyl]-4-(2H-indazol-3-ylmethyl)-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one
SMILESO=C1[C@@H](Cc2[nH]nc3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc2N1CC(=O)N1CCCCC1Cc1ccccc1
InChIInChI=1S/C38H35N7O2/c46-35(43-22-12-11-17-28(43)23-26-13-3-1-4-14-26)25-44-33-20-9-10-21-34(33)45-36(27-15-5-2-6-16-27)41-42-37(45)30(38(44)47)24-32-29-18-7-8-19-31(29)39-40-32/h1-10,13-16,18-21,28,30H,11-12,17,22-25H2,(H,39,40)/t28?,30-/m0/s1
InChIKeyHKGBTCUFUULILA-TXDWVUBVSA-N
XLogP6.11
TPSA100.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.75
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4S)-6-[2-(2-benzylpiperidin-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

Ce-326597
CID 52949124
(4S)-4-((1H-Indazol-3-yl)methyl)-6-(2-((R)-2-(3,5-dimethylbenzyl)piperidin-1-yl)-2-oxoethyl)-1-phenyl-4H-benzo[b][1,2,4]triazolo[4,3-d][1,4]diazepin-5(6H)-one
CID 46235271
4-(1H-indol-3-ylmethyl)-6-[2-oxo-2-(2-propan-2-ylpiperidin-1-yl)ethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one
CID 46234820
6-[2-[2-(cyclohexylmethyl)piperidin-1-yl]-2-oxoethyl]-4-(1H-indol-3-ylmethyl)-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one
CID 46234969
6-[2-(2-benzylpiperidin-1-yl)-2-oxoethyl]-4-(1H-indol-3-ylmethyl)-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one
CID 46234970
(4S)-4-(2H-indazol-3-ylmethyl)-6-[2-[2-(2-methoxyethyl)piperidin-1-yl]-2-oxoethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one
CID 46235272
N-benzyl-2-[4-(2H-indazol-3-yl)-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]-N-propan-2-ylacetamide
CID 52940616
N-benzyl-2-[(4R)-4-(1H-indol-3-yl)-5-oxo-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-6-yl]-N-propan-2-ylacetamide
CID 52946667
4-(1H-indol-3-ylmethyl)-6-[2-oxo-2-[2-(pyridin-2-ylmethyl)piperidin-1-yl]ethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one
CID 70681224
6-[2-(3-benzylpyrrolidin-1-yl)-2-oxoethyl]-4-(1H-indol-3-ylmethyl)-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one
CID 70683295
(4S)-4-(2H-indazol-3-ylmethyl)-6-[2-[2-[(3-methylphenyl)methyl]piperidin-1-yl]-2-oxoethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one
CID 70683305
4-(1H-indol-3-ylmethyl)-6-[2-oxo-2-(2-phenylpiperidin-1-yl)ethyl]-1-phenyl-4H-[1,2,4]triazolo[3,4-d][1,5]benzodiazepin-5-one
CID 70685411

Frequently Asked Questions

What is the IUPAC name of (4S)-6-[2-(2-benzylpiperidin-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-benzylpiperidin-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 70691750) is (4S)-6-[2-(2-benzylpiperidin-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-benzylpiperidin-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-benzylpiperidin-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 O=C1[C@@H](Cc2[nH]nc3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc2N1CC(=O)N1CCCCC1Cc1ccccc1.
What is the InChIKey of (4S)-6-[2-(2-benzylpiperidin-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 HKGBTCUFUULILA-TXDWVUBVSA-N. The full InChI is InChI=1S/C38H35N7O2/c46-35(43-22-12-11-17-28(43)23-26-13-3-1-4-14-26)25-44-33-20-9-10-21-34(33)45-36(27-15-5-2-6-16-27)41-42-37(45)30(38(44)47)24-32-29-18-7-8-19-31(29)39-40-32/h1-10,13-16,18-21,28,30H,11-12,17,22-25H2,(H,39,40)/t28?,30-/m0/s1.
What are the key properties of (4S)-6-[2-(2-benzylpiperidin-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-benzylpiperidin-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 621.75 g/mol, XLogP of 6.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-[2-(2-benzylpiperidin-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 70691750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).