N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-(methylamino)-3-(7-methyl-1H-indazol-5-yl)propanamide;2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carbaldehyde

C36H48N6O4 — CID 143075525

About N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-(methylamino)-3-(7-methyl-1H-indazol-5-yl)propanamide;2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carbaldehyde

N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-(methylamino)-3-(7-methyl-1H-indazol-5-yl)propanamide;2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carbaldehyde (PubChem CID 143075525) has the molecular formula C36H48N6O4 and a molecular weight of 628.82 g/mol. Its IUPAC name is N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-(methylamino)-3-(7-methyl-1H-indazol-5-yl)propanamide;2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carbaldehyde.

Molecular Properties

• Compound Name: N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-(methylamino)-3-(7-methyl-1H-indazol-5-yl)propanamide;2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carbaldehyde
• PubChem CID: 143075525
• Molecular Formula: C36H48N6O4
• Molecular Weight: 628.82 g/mol
• Exact Mass: 628.37
• IUPAC Name: N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-(methylamino)-3-(7-methyl-1H-indazol-5-yl)propanamide;2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carbaldehyde
• SMILES: CNC(Cc1cc(C)c2[nH]ncc2c1)C(=O)NC1C(C)CC2CC(C)CC1C2.O=CN1CCC2(CC1)OC(=O)Nc1ccccc12
• InChI: InChI=1S/C23H34N4O.C13H14N2O3/c1-13-5-16-7-14(2)21(18(6-13)9-16)26-23(28)20(24-4)11-17-8-15(3)22-19(10-17)12-25-27-22;16-9-15-7-5-13(6-8-15)10-3-1-2-4-11(10)14-12(17)18-13/h8,10,12-14,16,18,20-21,24H,5-7,9,11H2,1-4H3,(H,25,27)(H,26,28);1-4,9H,5-8H2,(H,14,17)
• InChIKey: PEDPMFXKMHIGMD-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 128.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.82
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-(methylamino)-3-(7-methyl-1H-indazol-5-yl)propanamide;2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carbaldehyde?

The IUPAC name of N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-(methylamino)-3-(7-methyl-1H-indazol-5-yl)propanamide;2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carbaldehyde (CID 143075525) is N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-(methylamino)-3-(7-methyl-1H-indazol-5-yl)propanamide;2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carbaldehyde.

What is the SMILES notation for N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-(methylamino)-3-(7-methyl-1H-indazol-5-yl)propanamide;2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carbaldehyde?

The canonical SMILES for N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-(methylamino)-3-(7-methyl-1H-indazol-5-yl)propanamide;2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carbaldehyde is CNC(Cc1cc(C)c2[nH]ncc2c1)C(=O)NC1C(C)CC2CC(C)CC1C2.O=CN1CCC2(CC1)OC(=O)Nc1ccccc12.

What is the InChIKey of N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-(methylamino)-3-(7-methyl-1H-indazol-5-yl)propanamide;2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carbaldehyde?

The InChIKey is PEDPMFXKMHIGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O.C13H14N2O3/c1-13-5-16-7-14(2)21(18(6-13)9-16)26-23(28)20(24-4)11-17-8-15(3)22-19(10-17)12-25-27-22;16-9-15-7-5-13(6-8-15)10-3-1-2-4-11(10)14-12(17)18-13/h8,10,12-14,16,18,20-21,24H,5-7,9,11H2,1-4H3,(H,25,27)(H,26,28);1-4,9H,5-8H2,(H,14,17).

What are the key properties of N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-(methylamino)-3-(7-methyl-1H-indazol-5-yl)propanamide;2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carbaldehyde?

N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-(methylamino)-3-(7-methyl-1H-indazol-5-yl)propanamide;2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carbaldehyde has a molecular weight of 628.82 g/mol, XLogP of 5.28, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,7-dimethyl-2-bicyclo[3.3.1]nonanyl)-2-(methylamino)-3-(7-methyl-1H-indazol-5-yl)propanamide;2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carbaldehyde is sourced from PubChem (CID 143075525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).