6-amino-7-cyclopentyl-2-oxo-N-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide

C23H23N6O2+ — CID 6963830

About 6-amino-7-cyclopentyl-2-oxo-N-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide

6-amino-7-cyclopentyl-2-oxo-N-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide (PubChem CID 6963830) has the molecular formula C23H23N6O2+ and a molecular weight of 415.48 g/mol. Its IUPAC name is 6-amino-7-cyclopentyl-2-oxo-N-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide.

Molecular Properties

• Compound Name: 6-amino-7-cyclopentyl-2-oxo-N-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
• PubChem CID: 6963830
• Molecular Formula: C23H23N6O2+
• Molecular Weight: 415.48 g/mol
• Exact Mass: 415.19
• IUPAC Name: 6-amino-7-cyclopentyl-2-oxo-N-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide
• SMILES: Nc1c(C(=O)NCc2cccnc2)cc2c(=O)n3ccccc3nc2[n+]1C1CCCC1
• InChI: InChI=1S/C23H22N6O2/c24-20-17(22(30)26-14-15-6-5-10-25-13-15)12-18-21(29(20)16-7-1-2-8-16)27-19-9-3-4-11-28(19)23(18)31/h3-6,9-13,16,24H,1-2,7-8,14H2,(H,26,30)/p+1
• InChIKey: PXRYIQIOPUQBLS-UHFFFAOYSA-O
• XLogP: 2.16
• TPSA: 106.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	415.48
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-cyclopentyl-2-oxo-N-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?

The IUPAC name of 6-amino-7-cyclopentyl-2-oxo-N-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide (CID 6963830) is 6-amino-7-cyclopentyl-2-oxo-N-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide.

What is the SMILES notation for 6-amino-7-cyclopentyl-2-oxo-N-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?

The canonical SMILES for 6-amino-7-cyclopentyl-2-oxo-N-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide is Nc1c(C(=O)NCc2cccnc2)cc2c(=O)n3ccccc3nc2[n+]1C1CCCC1.

What is the InChIKey of 6-amino-7-cyclopentyl-2-oxo-N-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?

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

What are the key properties of 6-amino-7-cyclopentyl-2-oxo-N-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide?

6-amino-7-cyclopentyl-2-oxo-N-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide has a molecular weight of 415.48 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-7-cyclopentyl-2-oxo-N-(pyridin-3-ylmethyl)-1,9-diaza-7-azoniatricyclo[8.4.0.03,8]tetradeca-3,5,7,9,11,13-hexaene-5-carboxamide is sourced from PubChem (CID 6963830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).