2-[4-[1-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetate

C38H49N8O5- — CID 18452037

About 2-[4-[1-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetate

2-[4-[1-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetate (PubChem CID 18452037) has the molecular formula C38H49N8O5- and a molecular weight of 697.86 g/mol. Its IUPAC name is 2-[4-[1-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetate.

Molecular Properties

• Compound Name: 2-[4-[1-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetate
• PubChem CID: 18452037
• Molecular Formula: C38H49N8O5-
• Molecular Weight: 697.86 g/mol
• Exact Mass: 697.38
• IUPAC Name: 2-[4-[1-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetate
• SMILES: Cc1cc(CC(NC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(CC(=O)[O-])CC3)CC2)cc2cn[nH]c12
• InChI: InChI=1S/C38H50N8O5/c1-25-20-26(21-30-23-39-42-35(25)30)22-33(36(49)44-15-8-28(9-16-44)27-6-13-43(14-7-27)24-34(47)48)41-37(50)45-17-11-31(12-18-45)46-19-10-29-4-2-3-5-32(29)40-38(46)51/h2-5,20-21,23,27-28,31,33H,6-19,22,24H2,1H3,(H,39,42)(H,40,51)(H,41,50)(H,47,48)/p-1
• InChIKey: PXURRBDQNOISTO-UHFFFAOYSA-M
• XLogP: 2.75
• TPSA: 157.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	697.86
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetate?

The IUPAC name of 2-[4-[1-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetate (CID 18452037) is 2-[4-[1-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetate.

What is the SMILES notation for 2-[4-[1-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetate?

The canonical SMILES for 2-[4-[1-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetate is Cc1cc(CC(NC(=O)N2CCC(N3CCc4ccccc4NC3=O)CC2)C(=O)N2CCC(C3CCN(CC(=O)[O-])CC3)CC2)cc2cn[nH]c12.

What is the InChIKey of 2-[4-[1-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetate?

The InChIKey is PXURRBDQNOISTO-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H50N8O5/c1-25-20-26(21-30-23-39-42-35(25)30)22-33(36(49)44-15-8-28(9-16-44)27-6-13-43(14-7-27)24-34(47)48)41-37(50)45-17-11-31(12-18-45)46-19-10-29-4-2-3-5-32(29)40-38(46)51/h2-5,20-21,23,27-28,31,33H,6-19,22,24H2,1H3,(H,39,42)(H,40,51)(H,41,50)(H,47,48)/p-1.

What are the key properties of 2-[4-[1-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetate?

2-[4-[1-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetate has a molecular weight of 697.86 g/mol, XLogP of 2.75, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-[3-(7-methyl-1H-indazol-5-yl)-2-[[4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carbonyl]amino]propanoyl]piperidin-4-yl]piperidin-1-yl]acetate is sourced from PubChem (CID 18452037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).