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

C26H26N4O5 — CID 143060986

IUPAC3-[(7-methyl-1H-indazol-5-yl)methyl]-2,5-dioxo-5-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)pentanal
SMILESCc1cc(CC(CC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)C=O)cc2cn[nH]c12
InChIInChI=1S/C26H26N4O5/c1-16-10-17(12-19-14-27-29-24(16)19)11-18(22(32)15-31)13-23(33)30-8-6-26(7-9-30)20-4-2-3-5-21(20)28-25(34)35-26/h2-5,10,12,14-15,18H,6-9,11,13H2,1H3,(H,27,29)(H,28,34)
InChIKeyJXDHAYYSZXOKHU-UHFFFAOYSA-N
MW474.52 g/mol
LogP3.27
Rot. Bonds6

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

3-[(7-methyl-1H-indazol-5-yl)methyl]-2,5-dioxo-5-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)pentanal (PubChem CID 143060986) has the molecular formula C26H26N4O5 and a molecular weight of 474.52 g/mol. Its IUPAC name is 3-[(7-methyl-1H-indazol-5-yl)methyl]-2,5-dioxo-5-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)pentanal.

Molecular Properties

Compound Name3-[(7-methyl-1H-indazol-5-yl)methyl]-2,5-dioxo-5-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)pentanal
PubChem CID143060986
Molecular FormulaC26H26N4O5
Molecular Weight474.52 g/mol
Exact Mass474.19
IUPAC Name3-[(7-methyl-1H-indazol-5-yl)methyl]-2,5-dioxo-5-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)pentanal
SMILESCc1cc(CC(CC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)C=O)cc2cn[nH]c12
InChIInChI=1S/C26H26N4O5/c1-16-10-17(12-19-14-27-29-24(16)19)11-18(22(32)15-31)13-23(33)30-8-6-26(7-9-30)20-4-2-3-5-21(20)28-25(34)35-26/h2-5,10,12,14-15,18H,6-9,11,13H2,1H3,(H,27,29)(H,28,34)
InChIKeyJXDHAYYSZXOKHU-UHFFFAOYSA-N
XLogP3.27
TPSA121.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-methyl-1H-indazol-5-yl)methyl]-2,5-dioxo-5-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)pentanal?
The IUPAC name of 3-[(7-methyl-1H-indazol-5-yl)methyl]-2,5-dioxo-5-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)pentanal (CID 143060986) is 3-[(7-methyl-1H-indazol-5-yl)methyl]-2,5-dioxo-5-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)pentanal.
What is the SMILES notation for 3-[(7-methyl-1H-indazol-5-yl)methyl]-2,5-dioxo-5-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)pentanal?
The canonical SMILES for 3-[(7-methyl-1H-indazol-5-yl)methyl]-2,5-dioxo-5-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)pentanal is Cc1cc(CC(CC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)C=O)cc2cn[nH]c12.
What is the InChIKey of 3-[(7-methyl-1H-indazol-5-yl)methyl]-2,5-dioxo-5-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)pentanal?
The InChIKey is JXDHAYYSZXOKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O5/c1-16-10-17(12-19-14-27-29-24(16)19)11-18(22(32)15-31)13-23(33)30-8-6-26(7-9-30)20-4-2-3-5-21(20)28-25(34)35-26/h2-5,10,12,14-15,18H,6-9,11,13H2,1H3,(H,27,29)(H,28,34).
What are the key properties of 3-[(7-methyl-1H-indazol-5-yl)methyl]-2,5-dioxo-5-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)pentanal?
3-[(7-methyl-1H-indazol-5-yl)methyl]-2,5-dioxo-5-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)pentanal has a molecular weight of 474.52 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-methyl-1H-indazol-5-yl)methyl]-2,5-dioxo-5-(2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-yl)pentanal is sourced from PubChem (CID 143060986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).