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

C35H36N6O2 — CID 46234820

IUPAC4-(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
SMILESCC(C)C1CCCCN1C(=O)CN1C(=O)C(Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIInChI=1S/C35H36N6O2/c1-23(2)29-16-10-11-19-39(29)32(42)22-40-30-17-8-9-18-31(30)41-33(24-12-4-3-5-13-24)37-38-34(41)27(35(40)43)20-25-21-36-28-15-7-6-14-26(25)28/h3-9,12-15,17-18,21,23,27,29,36H,10-11,16,19-20,22H2,1-2H3
InChIKeyGOGUYEFIGCXTHW-UHFFFAOYSA-N
MW572.71 g/mol
LogP6.13
Rot. Bonds6

About 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

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 (PubChem CID 46234820) has the molecular formula C35H36N6O2 and a molecular weight of 572.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID46234820
Molecular FormulaC35H36N6O2
Molecular Weight572.71 g/mol
Exact Mass572.29
IUPAC Name4-(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
SMILESCC(C)C1CCCCN1C(=O)CN1C(=O)C(Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21
InChIInChI=1S/C35H36N6O2/c1-23(2)29-16-10-11-19-39(29)32(42)22-40-30-17-8-9-18-31(30)41-33(24-12-4-3-5-13-24)37-38-34(41)27(35(40)43)20-25-21-36-28-15-7-6-14-26(25)28/h3-9,12-15,17-18,21,23,27,29,36H,10-11,16,19-20,22H2,1-2H3
InChIKeyGOGUYEFIGCXTHW-UHFFFAOYSA-N
XLogP6.13
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.71
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

Ce-326597
CID 52949124
N-[(1R)-1-{4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide
CID 16113248
(R)-N-(1-(5-(2-(1H-indol-3-yl)ethyl)-4-benzyl-4H-1,2,4-triazol-3-yl)-2-(1H-indol-3-yl)ethyl)-2-amino-2-methylpropanamide
CID 16113691
N-[(1R)-1-{4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-4H-1,2,4-triazol-3-yl}-2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide
CID 16113710
N-[(1R)-1-{4-benzyl-5-[2-(1H-indol-3-yl)ethyl]-4H-1,2,4-triazol-3-yl}-2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide
CID 16114514
2-amino-N-[(1R)-1-{4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}-2-(1H-indol-3-yl)ethyl]acetamide
CID 23648232
(2S)-N-[(1R)-1-[4-(4-ethylphenyl)-5-[2-(1H-indol-3-yl)ethyl]-4H-1,2,4-triazol-3-yl]-2-(1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide
CID 23648242
(3S)-N-[(1R)-1-{4-[(4-ethylphenyl)methyl]-5-(2-phenylethyl)-4H-1,2,4-triazol-3-yl}-2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide
CID 23648246
N-[(1R)-2-(1H-indol-3-yl)-1-{5-[2-(1H-indol-3-yl)ethyl]-4-phenyl-4H-1,2,4-triazol-3-yl}ethyl]piperidine-4-carboxamide
CID 23648249
deamino-hPhe-His-D-Phe-Arg-Trp-NH2
CID 10033237
(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
Cyclo[L-Pro-D-Trp-L-Ile-1,6-didehydro-D-Pyz-L-Pip-D-His-]
CID 10372918

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C1CCCCN1C(=O)CN1C(=O)C(Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21.
What is the InChIKey of 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?
The InChIKey is GOGUYEFIGCXTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N6O2/c1-23(2)29-16-10-11-19-39(29)32(42)22-40-30-17-8-9-18-31(30)41-33(24-12-4-3-5-13-24)37-38-34(41)27(35(40)43)20-25-21-36-28-15-7-6-14-26(25)28/h3-9,12-15,17-18,21,23,27,29,36H,10-11,16,19-20,22H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 572.71 g/mol, XLogP of 6.13, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46234820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).