1-[4-(1,4-diazepan-1-yl)piperidin-1-yl]-2-(1H-indazol-5-ylmethyl)-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione

C36H48N8O3 — CID 11285141

About 1-[4-(1,4-diazepan-1-yl)piperidin-1-yl]-2-(1H-indazol-5-ylmethyl)-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione

1-[4-(1,4-diazepan-1-yl)piperidin-1-yl]-2-(1H-indazol-5-ylmethyl)-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione (PubChem CID 11285141) has the molecular formula C36H48N8O3 and a molecular weight of 640.83 g/mol. Its IUPAC name is 1-[4-(1,4-diazepan-1-yl)piperidin-1-yl]-2-(1H-indazol-5-ylmethyl)-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione.

Molecular Properties

• Compound Name: 1-[4-(1,4-diazepan-1-yl)piperidin-1-yl]-2-(1H-indazol-5-ylmethyl)-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione
• PubChem CID: 11285141
• Molecular Formula: C36H48N8O3
• Molecular Weight: 640.83 g/mol
• Exact Mass: 640.38
• IUPAC Name: 1-[4-(1,4-diazepan-1-yl)piperidin-1-yl]-2-(1H-indazol-5-ylmethyl)-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione
• SMILES: O=C(CC(Cc1ccc2[nH]ncc2c1)C(=O)N1CCC(N2CCCNCC2)CC1)N1CCC(N2CCc3ccccc3NC2=O)CC1
• InChI: InChI=1S/C36H48N8O3/c45-34(42-16-11-31(12-17-42)44-20-8-27-4-1-2-5-32(27)39-36(44)47)24-28(22-26-6-7-33-29(23-26)25-38-40-33)35(46)43-18-9-30(10-19-43)41-15-3-13-37-14-21-41/h1-2,4-7,23,25,28,30-31,37H,3,8-22,24H2,(H,38,40)(H,39,47)
• InChIKey: IYOUDBOSUPHKQI-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 116.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.83
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[4-(1,4-diazepan-1-yl)piperidin-1-yl]-2-(1H-indazol-5-ylmethyl)-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione (CID 11285141) is 1-[4-(1,4-diazepan-1-yl)piperidin-1-yl]-2-(1H-indazol-5-ylmethyl)-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione.

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

The canonical SMILES for 1-[4-(1,4-diazepan-1-yl)piperidin-1-yl]-2-(1H-indazol-5-ylmethyl)-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione is O=C(CC(Cc1ccc2[nH]ncc2c1)C(=O)N1CCC(N2CCCNCC2)CC1)N1CCC(N2CCc3ccccc3NC2=O)CC1.

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

The InChIKey is IYOUDBOSUPHKQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N8O3/c45-34(42-16-11-31(12-17-42)44-20-8-27-4-1-2-5-32(27)39-36(44)47)24-28(22-26-6-7-33-29(23-26)25-38-40-33)35(46)43-18-9-30(10-19-43)41-15-3-13-37-14-21-41/h1-2,4-7,23,25,28,30-31,37H,3,8-22,24H2,(H,38,40)(H,39,47).

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

1-[4-(1,4-diazepan-1-yl)piperidin-1-yl]-2-(1H-indazol-5-ylmethyl)-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione has a molecular weight of 640.83 g/mol, XLogP of 3.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1,4-diazepan-1-yl)piperidin-1-yl]-2-(1H-indazol-5-ylmethyl)-4-[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 11285141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).