6,7-dihydroxyquinoline-3-carboxamide;[1,3]dioxolo[4,5-g]quinoline-7-carboxamide;propan-2-yl [1,3]dioxolo[4,5-g]quinoline-7-carboxylate

C35H29N5O10 — CID 157477848

About 6,7-dihydroxyquinoline-3-carboxamide;[1,3]dioxolo[4,5-g]quinoline-7-carboxamide;propan-2-yl [1,3]dioxolo[4,5-g]quinoline-7-carboxylate

6,7-dihydroxyquinoline-3-carboxamide;[1,3]dioxolo[4,5-g]quinoline-7-carboxamide;propan-2-yl [1,3]dioxolo[4,5-g]quinoline-7-carboxylate (PubChem CID 157477848) has the molecular formula C35H29N5O10 and a molecular weight of 679.64 g/mol. Its IUPAC name is 6,7-dihydroxyquinoline-3-carboxamide;[1,3]dioxolo[4,5-g]quinoline-7-carboxamide;propan-2-yl [1,3]dioxolo[4,5-g]quinoline-7-carboxylate.

Molecular Properties

• Compound Name: 6,7-dihydroxyquinoline-3-carboxamide;[1,3]dioxolo[4,5-g]quinoline-7-carboxamide;propan-2-yl [1,3]dioxolo[4,5-g]quinoline-7-carboxylate
• PubChem CID: 157477848
• Molecular Formula: C35H29N5O10
• Molecular Weight: 679.64 g/mol
• Exact Mass: 679.19
• IUPAC Name: 6,7-dihydroxyquinoline-3-carboxamide;[1,3]dioxolo[4,5-g]quinoline-7-carboxamide;propan-2-yl [1,3]dioxolo[4,5-g]quinoline-7-carboxylate
• SMILES: CC(C)OC(=O)c1cnc2cc3c(cc2c1)OCO3.NC(=O)c1cnc2cc(O)c(O)cc2c1.NC(=O)c1cnc2cc3c(cc2c1)OCO3
• InChI: InChI=1S/C14H13NO4.C11H8N2O3.C10H8N2O3/c1-8(2)19-14(16)10-3-9-4-12-13(18-7-17-12)5-11(9)15-6-10;12-11(14)7-1-6-2-9-10(16-5-15-9)3-8(6)13-4-7;11-10(15)6-1-5-2-8(13)9(14)3-7(5)12-4-6/h3-6,8H,7H2,1-2H3;1-4H,5H2,(H2,12,14);1-4,13-14H,(H2,11,15)
• InChIKey: BVUONFPCSFIVRF-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 228.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.64
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,7-dihydroxyquinoline-3-carboxamide;[1,3]dioxolo[4,5-g]quinoline-7-carboxamide;propan-2-yl [1,3]dioxolo[4,5-g]quinoline-7-carboxylate?

The IUPAC name of 6,7-dihydroxyquinoline-3-carboxamide;[1,3]dioxolo[4,5-g]quinoline-7-carboxamide;propan-2-yl [1,3]dioxolo[4,5-g]quinoline-7-carboxylate (CID 157477848) is 6,7-dihydroxyquinoline-3-carboxamide;[1,3]dioxolo[4,5-g]quinoline-7-carboxamide;propan-2-yl [1,3]dioxolo[4,5-g]quinoline-7-carboxylate.

What is the SMILES notation for 6,7-dihydroxyquinoline-3-carboxamide;[1,3]dioxolo[4,5-g]quinoline-7-carboxamide;propan-2-yl [1,3]dioxolo[4,5-g]quinoline-7-carboxylate?

The canonical SMILES for 6,7-dihydroxyquinoline-3-carboxamide;[1,3]dioxolo[4,5-g]quinoline-7-carboxamide;propan-2-yl [1,3]dioxolo[4,5-g]quinoline-7-carboxylate is CC(C)OC(=O)c1cnc2cc3c(cc2c1)OCO3.NC(=O)c1cnc2cc(O)c(O)cc2c1.NC(=O)c1cnc2cc3c(cc2c1)OCO3.

What is the InChIKey of 6,7-dihydroxyquinoline-3-carboxamide;[1,3]dioxolo[4,5-g]quinoline-7-carboxamide;propan-2-yl [1,3]dioxolo[4,5-g]quinoline-7-carboxylate?

The InChIKey is BVUONFPCSFIVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4.C11H8N2O3.C10H8N2O3/c1-8(2)19-14(16)10-3-9-4-12-13(18-7-17-12)5-11(9)15-6-10;12-11(14)7-1-6-2-9-10(16-5-15-9)3-8(6)13-4-7;11-10(15)6-1-5-2-8(13)9(14)3-7(5)12-4-6/h3-6,8H,7H2,1-2H3;1-4H,5H2,(H2,12,14);1-4,13-14H,(H2,11,15).

What are the key properties of 6,7-dihydroxyquinoline-3-carboxamide;[1,3]dioxolo[4,5-g]quinoline-7-carboxamide;propan-2-yl [1,3]dioxolo[4,5-g]quinoline-7-carboxylate?

6,7-dihydroxyquinoline-3-carboxamide;[1,3]dioxolo[4,5-g]quinoline-7-carboxamide;propan-2-yl [1,3]dioxolo[4,5-g]quinoline-7-carboxylate has a molecular weight of 679.64 g/mol, XLogP of 4.34, 4 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dihydroxyquinoline-3-carboxamide;[1,3]dioxolo[4,5-g]quinoline-7-carboxamide;propan-2-yl [1,3]dioxolo[4,5-g]quinoline-7-carboxylate is sourced from PubChem (CID 157477848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).