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

C34H42N6O4 — CID 24756769

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

2-(1H-indazol-5-ylmethyl)-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 24756769) has the molecular formula C34H42N6O4 and a molecular weight of 598.75 g/mol. Its IUPAC name is 2-(1H-indazol-5-ylmethyl)-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-(1H-indazol-5-ylmethyl)-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: 24756769
• Molecular Formula: C34H42N6O4
• Molecular Weight: 598.75 g/mol
• Exact Mass: 598.33
• IUPAC Name: 2-(1H-indazol-5-ylmethyl)-4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione
• SMILES: O=C1Nc2ccccc2C2(CCN(C(=O)CC(Cc3ccc4[nH]ncc4c3)C(=O)N3CCC(N4CCCCC4)CC3)CC2)O1
• InChI: InChI=1S/C34H42N6O4/c41-31(39-18-12-34(13-19-39)28-6-2-3-7-30(28)36-33(43)44-34)22-25(20-24-8-9-29-26(21-24)23-35-37-29)32(42)40-16-10-27(11-17-40)38-14-4-1-5-15-38/h2-3,6-9,21,23,25,27H,1,4-5,10-20,22H2,(H,35,37)(H,36,43)
• InChIKey: CKYJFRMGHIKMOC-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 110.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.75
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(1H-indazol-5-ylmethyl)-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-(1H-indazol-5-ylmethyl)-4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione (CID 24756769) is 2-(1H-indazol-5-ylmethyl)-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-(1H-indazol-5-ylmethyl)-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-(1H-indazol-5-ylmethyl)-4-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)butane-1,4-dione is O=C1Nc2ccccc2C2(CCN(C(=O)CC(Cc3ccc4[nH]ncc4c3)C(=O)N3CCC(N4CCCCC4)CC3)CC2)O1.

What is the InChIKey of 2-(1H-indazol-5-ylmethyl)-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 CKYJFRMGHIKMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N6O4/c41-31(39-18-12-34(13-19-39)28-6-2-3-7-30(28)36-33(43)44-34)22-25(20-24-8-9-29-26(21-24)23-35-37-29)32(42)40-16-10-27(11-17-40)38-14-4-1-5-15-38/h2-3,6-9,21,23,25,27H,1,4-5,10-20,22H2,(H,35,37)(H,36,43).

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

2-(1H-indazol-5-ylmethyl)-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 598.75 g/mol, XLogP of 4.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1H-indazol-5-ylmethyl)-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 24756769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).