N-[[4-ethoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide

C28H33N6O3+ — CID 3501241

About N-[[4-ethoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide

N-[[4-ethoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide (PubChem CID 3501241) has the molecular formula C28H33N6O3+ and a molecular weight of 501.61 g/mol. Its IUPAC name is N-[[4-ethoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[[4-ethoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
• PubChem CID: 3501241
• Molecular Formula: C28H33N6O3+
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.26
• IUPAC Name: N-[[4-ethoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide
• SMILES: CCOc1ccc(C=NNC(=O)c2n[nH]c3c2CCC3)cc1C[NH+]1CC2CC(C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C28H32N6O3/c1-2-37-25-10-9-18(13-29-32-28(36)27-22-5-3-6-23(22)30-31-27)11-21(25)17-33-14-19-12-20(16-33)24-7-4-8-26(35)34(24)15-19/h4,7-11,13,19-20H,2-3,5-6,12,14-17H2,1H3,(H,30,31)(H,32,36)/p+1
• InChIKey: OTJRJHOTGOTPSG-UHFFFAOYSA-O
• XLogP: 1.42
• TPSA: 105.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-ethoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?

The IUPAC name of N-[[4-ethoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide (CID 3501241) is N-[[4-ethoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide.

What is the SMILES notation for N-[[4-ethoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?

The canonical SMILES for N-[[4-ethoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide is CCOc1ccc(C=NNC(=O)c2n[nH]c3c2CCC3)cc1C[NH+]1CC2CC(C1)c1cccc(=O)n1C2.

What is the InChIKey of N-[[4-ethoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?

The InChIKey is OTJRJHOTGOTPSG-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H32N6O3/c1-2-37-25-10-9-18(13-29-32-28(36)27-22-5-3-6-23(22)30-31-27)11-21(25)17-33-14-19-12-20(16-33)24-7-4-8-26(35)34(24)15-19/h4,7-11,13,19-20H,2-3,5-6,12,14-17H2,1H3,(H,30,31)(H,32,36)/p+1.

What are the key properties of N-[[4-ethoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide?

N-[[4-ethoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide has a molecular weight of 501.61 g/mol, XLogP of 1.42, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-ethoxy-3-[(6-oxo-7-aza-11-azoniatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]phenyl]methylideneamino]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide is sourced from PubChem (CID 3501241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).