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

C38H34N6O2 — CID 70683295

IUPAC6-[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
SMILESO=C(CN1C(=O)C(Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C38H34N6O2/c45-35(42-20-19-27(24-42)21-26-11-3-1-4-12-26)25-43-33-17-9-10-18-34(33)44-36(28-13-5-2-6-14-28)40-41-37(44)31(38(43)46)22-29-23-39-32-16-8-7-15-30(29)32/h1-18,23,27,31,39H,19-22,24-25H2
InChIKeyADXYLZDRWMSWLX-UHFFFAOYSA-N
MW606.73 g/mol
LogP6.18
Rot. Bonds7

About 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

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 (PubChem CID 70683295) has the molecular formula C38H34N6O2 and a molecular weight of 606.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID70683295
Molecular FormulaC38H34N6O2
Molecular Weight606.73 g/mol
Exact Mass606.27
IUPAC Name6-[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
SMILESO=C(CN1C(=O)C(Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21)N1CCC(Cc2ccccc2)C1
InChIInChI=1S/C38H34N6O2/c45-35(42-20-19-27(24-42)21-26-11-3-1-4-12-26)25-43-33-17-9-10-18-34(33)44-36(28-13-5-2-6-14-28)40-41-37(44)31(38(43)46)22-29-23-39-32-16-8-7-15-30(29)32/h1-18,23,27,31,39H,19-22,24-25H2
InChIKeyADXYLZDRWMSWLX-UHFFFAOYSA-N
XLogP6.18
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.73
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 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
(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
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]piperidine-4-carboxamide
CID 23648250

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(CN1C(=O)C(Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc21)N1CCC(Cc2ccccc2)C1.
What is the InChIKey of 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?
The InChIKey is ADXYLZDRWMSWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N6O2/c45-35(42-20-19-27(24-42)21-26-11-3-1-4-12-26)25-43-33-17-9-10-18-34(33)44-36(28-13-5-2-6-14-28)40-41-37(44)31(38(43)46)22-29-23-39-32-16-8-7-15-30(29)32/h1-18,23,27,31,39H,19-22,24-25H2.
What are the key properties of 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?
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 has a molecular weight of 606.73 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70683295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).