2-[(7-methyl-1H-indazol-5-yl)methyl]-4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione

C35H44N6O4 — CID 24756690

About 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione

2-[(7-methyl-1H-indazol-5-yl)methyl]-4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione (PubChem CID 24756690) has the molecular formula C35H44N6O4 and a molecular weight of 612.78 g/mol. Its IUPAC name is 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione.

Molecular Properties

• Compound Name: 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
• PubChem CID: 24756690
• Molecular Formula: C35H44N6O4
• Molecular Weight: 612.78 g/mol
• Exact Mass: 612.34
• IUPAC Name: 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
• SMILES: Cc1cc(CC(CC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12
• InChI: InChI=1S/C35H44N6O4/c1-24-19-25(21-27-23-36-38-32(24)27)20-26(33(43)41-15-9-28(10-16-41)39-13-5-2-6-14-39)22-31(42)40-17-11-35(12-18-40)29-7-3-4-8-30(29)37-34(44)45-35/h3-4,7-8,19,21,23,26,28H,2,5-6,9-18,20,22H2,1H3,(H,36,38)(H,37,44)
• InChIKey: HTIZDEJHFFKNFM-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 110.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.78
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione?

The IUPAC name of 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione (CID 24756690) is 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione.

What is the SMILES notation for 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione?

The canonical SMILES for 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione is Cc1cc(CC(CC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCC(N3CCCCC3)CC2)cc2cn[nH]c12.

What is the InChIKey of 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione?

The InChIKey is HTIZDEJHFFKNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44N6O4/c1-24-19-25(21-27-23-36-38-32(24)27)20-26(33(43)41-15-9-28(10-16-41)39-13-5-2-6-14-39)22-31(42)40-17-11-35(12-18-40)29-7-3-4-8-30(29)37-34(44)45-35/h3-4,7-8,19,21,23,26,28H,2,5-6,9-18,20,22H2,1H3,(H,36,38)(H,37,44).

What are the key properties of 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione?

2-[(7-methyl-1H-indazol-5-yl)methyl]-4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione has a molecular weight of 612.78 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione is sourced from PubChem (CID 24756690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).