6,7-dimethoxy-2-oxo-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]chromene-3-carboxamide

C32H37N3O5 — CID 118712172

About 6,7-dimethoxy-2-oxo-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]chromene-3-carboxamide

6,7-dimethoxy-2-oxo-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]chromene-3-carboxamide (PubChem CID 118712172) has the molecular formula C32H37N3O5 and a molecular weight of 543.66 g/mol. Its IUPAC name is 6,7-dimethoxy-2-oxo-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]chromene-3-carboxamide.

Molecular Properties

• Compound Name: 6,7-dimethoxy-2-oxo-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]chromene-3-carboxamide
• PubChem CID: 118712172
• Molecular Formula: C32H37N3O5
• Molecular Weight: 543.66 g/mol
• Exact Mass: 543.27
• IUPAC Name: 6,7-dimethoxy-2-oxo-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]chromene-3-carboxamide
• SMILES: COc1cc2cc(C(=O)NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c(=O)oc2cc1OC
• InChI: InChI=1S/C32H37N3O5/c1-38-28-19-21-18-24(32(37)40-27(21)20-29(28)39-2)31(36)34-17-11-5-3-4-10-16-33-30-22-12-6-8-14-25(22)35-26-15-9-7-13-23(26)30/h6,8,12,14,18-20H,3-5,7,9-11,13,15-17H2,1-2H3,(H,33,35)(H,34,36)
• InChIKey: HRGZWMLUBWDBQP-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 102.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.66
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-oxo-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]chromene-3-carboxamide?

The IUPAC name of 6,7-dimethoxy-2-oxo-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]chromene-3-carboxamide (CID 118712172) is 6,7-dimethoxy-2-oxo-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]chromene-3-carboxamide.

What is the SMILES notation for 6,7-dimethoxy-2-oxo-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]chromene-3-carboxamide?

The canonical SMILES for 6,7-dimethoxy-2-oxo-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]chromene-3-carboxamide is COc1cc2cc(C(=O)NCCCCCCCNc3c4c(nc5ccccc35)CCCC4)c(=O)oc2cc1OC.

What is the InChIKey of 6,7-dimethoxy-2-oxo-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]chromene-3-carboxamide?

The InChIKey is HRGZWMLUBWDBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O5/c1-38-28-19-21-18-24(32(37)40-27(21)20-29(28)39-2)31(36)34-17-11-5-3-4-10-16-33-30-22-12-6-8-14-25(22)35-26-15-9-7-13-23(26)30/h6,8,12,14,18-20H,3-5,7,9-11,13,15-17H2,1-2H3,(H,33,35)(H,34,36).

What are the key properties of 6,7-dimethoxy-2-oxo-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]chromene-3-carboxamide?

6,7-dimethoxy-2-oxo-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]chromene-3-carboxamide has a molecular weight of 543.66 g/mol, XLogP of 6.03, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dimethoxy-2-oxo-N-[7-(1,2,3,4-tetrahydroacridin-9-ylamino)heptyl]chromene-3-carboxamide is sourced from PubChem (CID 118712172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).