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

C30H33N5O4 — CID 10007120

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

2-[(7-methyl-1H-indazol-5-yl)methyl]-4-(2'-oxospiro[1,2-benzoxazine-4,4'-piperidine]-1'-yl)-1-piperidin-1-ylbutane-1,4-dione (PubChem CID 10007120) has the molecular formula C30H33N5O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-(2'-oxospiro[1,2-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[1,2-benzoxazine-4,4'-piperidine]-1'-yl)-1-piperidin-1-ylbutane-1,4-dione
• PubChem CID: 10007120
• Molecular Formula: C30H33N5O4
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.25
• IUPAC Name: 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-(2'-oxospiro[1,2-benzoxazine-4,4'-piperidine]-1'-yl)-1-piperidin-1-ylbutane-1,4-dione
• SMILES: Cc1cc(CC(CC(=O)N2CCC3(C=NOc4ccccc43)CC2=O)C(=O)N2CCCCC2)cc2cn[nH]c12
• InChI: InChI=1S/C30H33N5O4/c1-20-13-21(15-23-18-31-33-28(20)23)14-22(29(38)34-10-5-2-6-11-34)16-26(36)35-12-9-30(17-27(35)37)19-32-39-25-8-4-3-7-24(25)30/h3-4,7-8,13,15,18-19,22H,2,5-6,9-12,14,16-17H2,1H3,(H,31,33)
• InChIKey: WKYZCQHJPHGELX-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 107.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
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[1,2-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[1,2-benzoxazine-4,4'-piperidine]-1'-yl)-1-piperidin-1-ylbutane-1,4-dione (CID 10007120) is 2-[(7-methyl-1H-indazol-5-yl)methyl]-4-(2'-oxospiro[1,2-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[1,2-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[1,2-benzoxazine-4,4'-piperidine]-1'-yl)-1-piperidin-1-ylbutane-1,4-dione is Cc1cc(CC(CC(=O)N2CCC3(C=NOc4ccccc43)CC2=O)C(=O)N2CCCCC2)cc2cn[nH]c12.

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

The InChIKey is WKYZCQHJPHGELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4/c1-20-13-21(15-23-18-31-33-28(20)23)14-22(29(38)34-10-5-2-6-11-34)16-26(36)35-12-9-30(17-27(35)37)19-32-39-25-8-4-3-7-24(25)30/h3-4,7-8,13,15,18-19,22H,2,5-6,9-12,14,16-17H2,1H3,(H,31,33).

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

2-[(7-methyl-1H-indazol-5-yl)methyl]-4-(2'-oxospiro[1,2-benzoxazine-4,4'-piperidine]-1'-yl)-1-piperidin-1-ylbutane-1,4-dione has a molecular weight of 527.63 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 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[1,2-benzoxazine-4,4'-piperidine]-1'-yl)-1-piperidin-1-ylbutane-1,4-dione is sourced from PubChem (CID 10007120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).