6-imino-7-(3-morpholin-4-ylpropyl)-2-oxo-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

C25H27N7O3 — CID 1077461

About 6-imino-7-(3-morpholin-4-ylpropyl)-2-oxo-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

6-imino-7-(3-morpholin-4-ylpropyl)-2-oxo-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 1077461) has the molecular formula C25H27N7O3 and a molecular weight of 473.54 g/mol. Its IUPAC name is 6-imino-7-(3-morpholin-4-ylpropyl)-2-oxo-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

• Compound Name: 6-imino-7-(3-morpholin-4-ylpropyl)-2-oxo-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
• PubChem CID: 1077461
• Molecular Formula: C25H27N7O3
• Molecular Weight: 473.54 g/mol
• Exact Mass: 473.22
• IUPAC Name: 6-imino-7-(3-morpholin-4-ylpropyl)-2-oxo-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
• SMILES: [H]/N=c1\c(C(=O)NCc2cccnc2)cc2c(=O)n3ccccc3nc2n1CCCN1CCOCC1
• InChI: InChI=1S/C25H27N7O3/c26-22-19(24(33)28-17-18-5-3-7-27-16-18)15-20-23(29-21-6-1-2-9-31(21)25(20)34)32(22)10-4-8-30-11-13-35-14-12-30/h1-3,5-7,9,15-16,26H,4,8,10-14,17H2,(H,28,33)/b26-22+
• InChIKey: VAAOSAARSJRKSX-XTCLZLMSSA-N
• XLogP: 1.18
• TPSA: 117.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.54
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-7-(3-morpholin-4-ylpropyl)-2-oxo-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?

The IUPAC name of 6-imino-7-(3-morpholin-4-ylpropyl)-2-oxo-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 1077461) is 6-imino-7-(3-morpholin-4-ylpropyl)-2-oxo-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

What is the SMILES notation for 6-imino-7-(3-morpholin-4-ylpropyl)-2-oxo-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?

The canonical SMILES for 6-imino-7-(3-morpholin-4-ylpropyl)-2-oxo-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is [H]/N=c1\c(C(=O)NCc2cccnc2)cc2c(=O)n3ccccc3nc2n1CCCN1CCOCC1.

What is the InChIKey of 6-imino-7-(3-morpholin-4-ylpropyl)-2-oxo-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?

The InChIKey is VAAOSAARSJRKSX-XTCLZLMSSA-N. The full InChI is InChI=1S/C25H27N7O3/c26-22-19(24(33)28-17-18-5-3-7-27-16-18)15-20-23(29-21-6-1-2-9-31(21)25(20)34)32(22)10-4-8-30-11-13-35-14-12-30/h1-3,5-7,9,15-16,26H,4,8,10-14,17H2,(H,28,33)/b26-22+.

What are the key properties of 6-imino-7-(3-morpholin-4-ylpropyl)-2-oxo-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?

6-imino-7-(3-morpholin-4-ylpropyl)-2-oxo-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide has a molecular weight of 473.54 g/mol, XLogP of 1.18, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-imino-7-(3-morpholin-4-ylpropyl)-2-oxo-N-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide is sourced from PubChem (CID 1077461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).