2-(methylamino)-3-(7-methyl-1H-indazol-5-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one;2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carbaldehyde

C36H49N7O3 — CID 143075490

About 2-(methylamino)-3-(7-methyl-1H-indazol-5-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one;2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carbaldehyde

2-(methylamino)-3-(7-methyl-1H-indazol-5-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one;2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carbaldehyde (PubChem CID 143075490) has the molecular formula C36H49N7O3 and a molecular weight of 627.83 g/mol. Its IUPAC name is 2-(methylamino)-3-(7-methyl-1H-indazol-5-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one;2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carbaldehyde.

Molecular Properties

• Compound Name: 2-(methylamino)-3-(7-methyl-1H-indazol-5-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one;2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carbaldehyde
• PubChem CID: 143075490
• Molecular Formula: C36H49N7O3
• Molecular Weight: 627.83 g/mol
• Exact Mass: 627.39
• IUPAC Name: 2-(methylamino)-3-(7-methyl-1H-indazol-5-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one;2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carbaldehyde
• SMILES: CNC(Cc1cc(C)c2[nH]ncc2c1)C(=O)N1CCC(N2CCCCC2)CC1.O=CN1CCC2(CC1)CC(=O)Nc1ccccc12
• InChI: InChI=1S/C22H33N5O.C14H16N2O2/c1-16-12-17(13-18-15-24-25-21(16)18)14-20(23-2)22(28)27-10-6-19(7-11-27)26-8-4-3-5-9-26;17-10-16-7-5-14(6-8-16)9-13(18)15-12-4-2-1-3-11(12)14/h12-13,15,19-20,23H,3-11,14H2,1-2H3,(H,24,25);1-4,10H,5-9H2,(H,15,18)
• InChIKey: SRMFXRKPGPSQPR-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 113.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.83
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
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 2-(methylamino)-3-(7-methyl-1H-indazol-5-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one;2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carbaldehyde?

The IUPAC name of 2-(methylamino)-3-(7-methyl-1H-indazol-5-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one;2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carbaldehyde (CID 143075490) is 2-(methylamino)-3-(7-methyl-1H-indazol-5-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one;2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carbaldehyde.

What is the SMILES notation for 2-(methylamino)-3-(7-methyl-1H-indazol-5-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one;2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carbaldehyde?

The canonical SMILES for 2-(methylamino)-3-(7-methyl-1H-indazol-5-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one;2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carbaldehyde is CNC(Cc1cc(C)c2[nH]ncc2c1)C(=O)N1CCC(N2CCCCC2)CC1.O=CN1CCC2(CC1)CC(=O)Nc1ccccc12.

What is the InChIKey of 2-(methylamino)-3-(7-methyl-1H-indazol-5-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one;2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carbaldehyde?

The InChIKey is SRMFXRKPGPSQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O.C14H16N2O2/c1-16-12-17(13-18-15-24-25-21(16)18)14-20(23-2)22(28)27-10-6-19(7-11-27)26-8-4-3-5-9-26;17-10-16-7-5-14(6-8-16)9-13(18)15-12-4-2-1-3-11(12)14/h12-13,15,19-20,23H,3-11,14H2,1-2H3,(H,24,25);1-4,10H,5-9H2,(H,15,18).

What are the key properties of 2-(methylamino)-3-(7-methyl-1H-indazol-5-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one;2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carbaldehyde?

2-(methylamino)-3-(7-methyl-1H-indazol-5-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one;2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carbaldehyde has a molecular weight of 627.83 g/mol, XLogP of 4.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(methylamino)-3-(7-methyl-1H-indazol-5-yl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one;2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carbaldehyde is sourced from PubChem (CID 143075490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).