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

C38H35N7O2 — CID 70681224

About 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

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 (PubChem CID 70681224) has the molecular formula C38H35N7O2 and a molecular weight of 621.75 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 70681224
• Molecular Formula: C38H35N7O2
• Molecular Weight: 621.75 g/mol
• Exact Mass: 621.29
• IUPAC Name: 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
• SMILES: O=C1C(Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc2N1CC(=O)N1CCCCC1Cc1ccccn1
• InChI: InChI=1S/C38H35N7O2/c46-35(43-21-11-9-15-29(43)23-28-14-8-10-20-39-28)25-44-33-18-6-7-19-34(33)45-36(26-12-2-1-3-13-26)41-42-37(45)31(38(44)47)22-27-24-40-32-17-5-4-16-30(27)32/h1-8,10,12-14,16-20,24,29,31,40H,9,11,15,21-23,25H2
• InChIKey: GCZGKSLWBKTYMA-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 100.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.75
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C1C(Cc2c[nH]c3ccccc23)c2nnc(-c3ccccc3)n2-c2ccccc2N1CC(=O)N1CCCCC1Cc1ccccn1.

What is the InChIKey of 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?

The InChIKey is GCZGKSLWBKTYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N7O2/c46-35(43-21-11-9-15-29(43)23-28-14-8-10-20-39-28)25-44-33-18-6-7-19-34(33)45-36(26-12-2-1-3-13-26)41-42-37(45)31(38(44)47)22-27-24-40-32-17-5-4-16-30(27)32/h1-8,10,12-14,16-20,24,29,31,40H,9,11,15,21-23,25H2.

What are the key properties of 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?

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 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 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 is sourced from PubChem (CID 70681224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).