2-[(1-methylindazol-5-yl)methyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperazin-1-yl)butane-1,4-dione

C36H48N8O3 — CID 18451986

About 2-[(1-methylindazol-5-yl)methyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperazin-1-yl)butane-1,4-dione

2-[(1-methylindazol-5-yl)methyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperazin-1-yl)butane-1,4-dione (PubChem CID 18451986) has the molecular formula C36H48N8O3 and a molecular weight of 640.83 g/mol. Its IUPAC name is 2-[(1-methylindazol-5-yl)methyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperazin-1-yl)butane-1,4-dione.

Molecular Properties

• Compound Name: 2-[(1-methylindazol-5-yl)methyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperazin-1-yl)butane-1,4-dione
• PubChem CID: 18451986
• Molecular Formula: C36H48N8O3
• Molecular Weight: 640.83 g/mol
• Exact Mass: 640.38
• IUPAC Name: 2-[(1-methylindazol-5-yl)methyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperazin-1-yl)butane-1,4-dione
• SMILES: Cn1ncc2cc(CC(CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)C(=O)N3CCN(C4CCNCC4)CC3)ccc21
• InChI: InChI=1S/C36H48N8O3/c1-40-33-7-6-26(23-29(33)25-38-40)22-28(35(46)43-20-18-41(19-21-43)30-8-13-37-14-9-30)24-34(45)42-15-11-31(12-16-42)44-17-10-27-4-2-3-5-32(27)39-36(44)47/h2-7,23,25,28,30-31,37H,8-22,24H2,1H3,(H,39,47)
• InChIKey: CFZNTRPKVRIPOV-UHFFFAOYSA-N
• XLogP: 3.10
• TPSA: 106.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.83
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylindazol-5-yl)methyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperazin-1-yl)butane-1,4-dione?

The IUPAC name of 2-[(1-methylindazol-5-yl)methyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperazin-1-yl)butane-1,4-dione (CID 18451986) is 2-[(1-methylindazol-5-yl)methyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperazin-1-yl)butane-1,4-dione.

What is the SMILES notation for 2-[(1-methylindazol-5-yl)methyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperazin-1-yl)butane-1,4-dione?

The canonical SMILES for 2-[(1-methylindazol-5-yl)methyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperazin-1-yl)butane-1,4-dione is Cn1ncc2cc(CC(CC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)C(=O)N3CCN(C4CCNCC4)CC3)ccc21.

What is the InChIKey of 2-[(1-methylindazol-5-yl)methyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperazin-1-yl)butane-1,4-dione?

The InChIKey is CFZNTRPKVRIPOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N8O3/c1-40-33-7-6-26(23-29(33)25-38-40)22-28(35(46)43-20-18-41(19-21-43)30-8-13-37-14-9-30)24-34(45)42-15-11-31(12-16-42)44-17-10-27-4-2-3-5-32(27)39-36(44)47/h2-7,23,25,28,30-31,37H,8-22,24H2,1H3,(H,39,47).

What are the key properties of 2-[(1-methylindazol-5-yl)methyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperazin-1-yl)butane-1,4-dione?

2-[(1-methylindazol-5-yl)methyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperazin-1-yl)butane-1,4-dione has a molecular weight of 640.83 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1-methylindazol-5-yl)methyl]-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]-1-(4-piperidin-4-ylpiperazin-1-yl)butane-1,4-dione is sourced from PubChem (CID 18451986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).