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

C23H22N6O2 — CID 3362263

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

N-cyclopentyl-6-imino-2-oxo-7-(pyridin-4-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (PubChem CID 3362263) has the molecular formula C23H22N6O2 and a molecular weight of 414.47 g/mol. Its IUPAC name is N-cyclopentyl-6-imino-2-oxo-7-(pyridin-4-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide.

Molecular Properties

• Compound Name: N-cyclopentyl-6-imino-2-oxo-7-(pyridin-4-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
• PubChem CID: 3362263
• Molecular Formula: C23H22N6O2
• Molecular Weight: 414.47 g/mol
• Exact Mass: 414.18
• IUPAC Name: N-cyclopentyl-6-imino-2-oxo-7-(pyridin-4-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)NC2CCCC2)cc2c(=O)n3ccccc3nc2n1Cc1ccncc1
• InChI: InChI=1S/C23H22N6O2/c24-20-17(22(30)26-16-5-1-2-6-16)13-18-21(29(20)14-15-8-10-25-11-9-15)27-19-7-3-4-12-28(19)23(18)31/h3-4,7-13,16,24H,1-2,5-6,14H2,(H,26,30)/b24-20+
• InChIKey: BLJDYSNAJPVXTP-HIXSDJFHSA-N
• XLogP: 2.24
• TPSA: 105.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.47
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-cyclopentyl-6-imino-2-oxo-7-(pyridin-4-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide (CID 3362263) is N-cyclopentyl-6-imino-2-oxo-7-(pyridin-4-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 N-cyclopentyl-6-imino-2-oxo-7-(pyridin-4-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide?

The canonical SMILES for N-cyclopentyl-6-imino-2-oxo-7-(pyridin-4-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)NC2CCCC2)cc2c(=O)n3ccccc3nc2n1Cc1ccncc1.

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

The InChIKey is BLJDYSNAJPVXTP-HIXSDJFHSA-N. The full InChI is InChI=1S/C23H22N6O2/c24-20-17(22(30)26-16-5-1-2-6-16)13-18-21(29(20)14-15-8-10-25-11-9-15)27-19-7-3-4-12-28(19)23(18)31/h3-4,7-13,16,24H,1-2,5-6,14H2,(H,26,30)/b24-20+.

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

N-cyclopentyl-6-imino-2-oxo-7-(pyridin-4-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 414.47 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopentyl-6-imino-2-oxo-7-(pyridin-4-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 3362263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).