6-imino-5-(4-methylpiperidine-1-carbonyl)-7-(2-morpholin-4-ylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one

C24H30N6O3 — CID 3678081

About 6-imino-5-(4-methylpiperidine-1-carbonyl)-7-(2-morpholin-4-ylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one

6-imino-5-(4-methylpiperidine-1-carbonyl)-7-(2-morpholin-4-ylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (PubChem CID 3678081) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is 6-imino-5-(4-methylpiperidine-1-carbonyl)-7-(2-morpholin-4-ylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one.

Molecular Properties

• Compound Name: 6-imino-5-(4-methylpiperidine-1-carbonyl)-7-(2-morpholin-4-ylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
• PubChem CID: 3678081
• Molecular Formula: C24H30N6O3
• Molecular Weight: 450.54 g/mol
• Exact Mass: 450.24
• IUPAC Name: 6-imino-5-(4-methylpiperidine-1-carbonyl)-7-(2-morpholin-4-ylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
• SMILES: [H]/N=c1/c(C(=O)N2CCC(C)CC2)cc2c(=O)n3ccccc3nc2n1CCN1CCOCC1
• InChI: InChI=1S/C24H30N6O3/c1-17-5-8-28(9-6-17)23(31)18-16-19-22(26-20-4-2-3-7-29(20)24(19)32)30(21(18)25)11-10-27-12-14-33-15-13-27/h2-4,7,16-17,25H,5-6,8-15H2,1H3/b25-21-
• InChIKey: QWOCGCZGSYMUBJ-DAFNUICNSA-N
• XLogP: 1.33
• TPSA: 95.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.54
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-imino-5-(4-methylpiperidine-1-carbonyl)-7-(2-morpholin-4-ylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?

The IUPAC name of 6-imino-5-(4-methylpiperidine-1-carbonyl)-7-(2-morpholin-4-ylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (CID 3678081) is 6-imino-5-(4-methylpiperidine-1-carbonyl)-7-(2-morpholin-4-ylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one.

What is the SMILES notation for 6-imino-5-(4-methylpiperidine-1-carbonyl)-7-(2-morpholin-4-ylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?

The canonical SMILES for 6-imino-5-(4-methylpiperidine-1-carbonyl)-7-(2-morpholin-4-ylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one is [H]/N=c1/c(C(=O)N2CCC(C)CC2)cc2c(=O)n3ccccc3nc2n1CCN1CCOCC1.

What is the InChIKey of 6-imino-5-(4-methylpiperidine-1-carbonyl)-7-(2-morpholin-4-ylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?

The InChIKey is QWOCGCZGSYMUBJ-DAFNUICNSA-N. The full InChI is InChI=1S/C24H30N6O3/c1-17-5-8-28(9-6-17)23(31)18-16-19-22(26-20-4-2-3-7-29(20)24(19)32)30(21(18)25)11-10-27-12-14-33-15-13-27/h2-4,7,16-17,25H,5-6,8-15H2,1H3/b25-21-.

What are the key properties of 6-imino-5-(4-methylpiperidine-1-carbonyl)-7-(2-morpholin-4-ylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?

6-imino-5-(4-methylpiperidine-1-carbonyl)-7-(2-morpholin-4-ylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one has a molecular weight of 450.54 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-imino-5-(4-methylpiperidine-1-carbonyl)-7-(2-morpholin-4-ylethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one is sourced from PubChem (CID 3678081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).