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

C30H35N5O4 — CID 24756768

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

2-[(7-methyl-1H-indazol-5-yl)methyl]-4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-1-piperidin-1-ylbutane-1,4-dione (PubChem CID 24756768) has the molecular formula C30H35N5O4 and a molecular weight of 529.64 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-piperidin-1-ylbutane-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-piperidin-1-ylbutane-1,4-dione
• PubChem CID: 24756768
• Molecular Formula: C30H35N5O4
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.27
• IUPAC Name: 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-1-piperidin-1-ylbutane-1,4-dione
• SMILES: Cc1cc(CC(CC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCCCC2)cc2cn[nH]c12
• InChI: InChI=1S/C30H35N5O4/c1-20-15-21(17-23-19-31-33-27(20)23)16-22(28(37)35-11-5-2-6-12-35)18-26(36)34-13-9-30(10-14-34)24-7-3-4-8-25(24)32-29(38)39-30/h3-4,7-8,15,17,19,22H,2,5-6,9-14,16,18H2,1H3,(H,31,33)(H,32,38)
• InChIKey: AUTQAANXFXOHQX-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 107.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-piperidin-1-ylbutane-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-piperidin-1-ylbutane-1,4-dione (CID 24756768) is 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-1-piperidin-1-ylbutane-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-piperidin-1-ylbutane-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-piperidin-1-ylbutane-1,4-dione is Cc1cc(CC(CC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCCCC2)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-piperidin-1-ylbutane-1,4-dione?

The InChIKey is AUTQAANXFXOHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4/c1-20-15-21(17-23-19-31-33-27(20)23)16-22(28(37)35-11-5-2-6-12-35)18-26(36)34-13-9-30(10-14-34)24-7-3-4-8-25(24)32-29(38)39-30/h3-4,7-8,15,17,19,22H,2,5-6,9-14,16,18H2,1H3,(H,31,33)(H,32,38).

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-piperidin-1-ylbutane-1,4-dione?

2-[(7-methyl-1H-indazol-5-yl)methyl]-4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-1-piperidin-1-ylbutane-1,4-dione has a molecular weight of 529.64 g/mol, XLogP of 4.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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-piperidin-1-ylbutane-1,4-dione is sourced from PubChem (CID 24756768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).