9,10-bis(2-hydroxyethoxy)-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid;9,10-bis(2-methoxyethoxy)-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid;9,10-dimethoxy-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid;21-oxo-5,8-dioxa-1,12,20-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,12,14(19),15,17-heptaene-17-carboxylic acid;20-oxo-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,11,13(18),14,16-heptaene-16-carboxylic acid

C90H71N15O29 — CID 158414456

About 9,10-bis(2-hydroxyethoxy)-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid;9,10-bis(2-methoxyethoxy)-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid;9,10-dimethoxy-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid;21-oxo-5,8-dioxa-1,12,20-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,12,14(19),15,17-heptaene-17-carboxylic acid;20-oxo-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,11,13(18),14,16-heptaene-16-carboxylic acid

9,10-bis(2-hydroxyethoxy)-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid;9,10-bis(2-methoxyethoxy)-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid;9,10-dimethoxy-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid;21-oxo-5,8-dioxa-1,12,20-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,12,14(19),15,17-heptaene-17-carboxylic acid;20-oxo-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,11,13(18),14,16-heptaene-16-carboxylic acid (PubChem CID 158414456) has the molecular formula C90H71N15O29 and a molecular weight of 1826.63 g/mol. Its IUPAC name is 9,10-bis(2-hydroxyethoxy)-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid;9,10-bis(2-methoxyethoxy)-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid;9,10-dimethoxy-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid;21-oxo-5,8-dioxa-1,12,20-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,12,14(19),15,17-heptaene-17-carboxylic acid;20-oxo-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,11,13(18),14,16-heptaene-16-carboxylic acid.

Molecular Properties

• Compound Name: 9,10-bis(2-hydroxyethoxy)-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid;9,10-bis(2-methoxyethoxy)-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid;9,10-dimethoxy-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid;21-oxo-5,8-dioxa-1,12,20-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,12,14(19),15,17-heptaene-17-carboxylic acid;20-oxo-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,11,13(18),14,16-heptaene-16-carboxylic acid
• PubChem CID: 158414456
• Molecular Formula: C90H71N15O29
• Molecular Weight: 1826.63 g/mol
• Exact Mass: 1825.45
• IUPAC Name: 9,10-bis(2-hydroxyethoxy)-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid;9,10-bis(2-methoxyethoxy)-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid;9,10-dimethoxy-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid;21-oxo-5,8-dioxa-1,12,20-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,12,14(19),15,17-heptaene-17-carboxylic acid;20-oxo-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,11,13(18),14,16-heptaene-16-carboxylic acid
• SMILES: COCCOc1cc2nc3c4ccc(C(=O)O)cc4[nH]c(=O)n3c2cc1OCCOC.COc1cc2nc3c4ccc(C(=O)O)cc4[nH]c(=O)n3c2cc1OC.O=C(O)c1ccc2c(c1)[nH]c(=O)n1c3cc(OCCO)c(OCCO)cc3nc21.O=C(O)c1ccc2c(c1)[nH]c(=O)n1c3cc4c(cc3nc21)OCCO4.O=C(O)c1ccc2c(c1)[nH]c(=O)n1c3cc4c(cc3nc21)OCO4
• InChI: InChI=1S/C21H21N3O7.C19H17N3O7.C17H11N3O5.C17H13N3O5.C16H9N3O5/c1-28-5-7-30-17-10-15-16(11-18(17)31-8-6-29-2)24-19(22-15)13-4-3-12(20(25)26)9-14(13)23-21(24)27;23-3-5-28-15-8-13-14(9-16(15)29-6-4-24)22-17(20-13)11-2-1-10(18(25)26)7-12(11)21-19(22)27;21-16(22)8-1-2-9-10(5-8)19-17(23)20-12-7-14-13(24-3-4-25-14)6-11(12)18-15(9)20;1-24-13-6-11-12(7-14(13)25-2)20-15(18-11)9-4-3-8(16(21)22)5-10(9)19-17(20)23;20-15(21)7-1-2-8-9(3-7)18-16(22)19-11-5-13-12(23-6-24-13)4-10(11)17-14(8)19/h3-4,9-11H,5-8H2,1-2H3,(H,23,27)(H,25,26);1-2,7-9,23-24H,3-6H2,(H,21,27)(H,25,26);1-2,5-7H,3-4H2,(H,19,23)(H,21,22);3-7H,1-2H3,(H,19,23)(H,21,22);1-5H,6H2,(H,18,22)(H,20,21)
• InChIKey: GZSDNZSOLWEWRN-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 588.52 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 34
• Rotatable Bonds: 21
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1826.63
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,10-bis(2-hydroxyethoxy)-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid;9,10-bis(2-methoxyethoxy)-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid;9,10-dimethoxy-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid;21-oxo-5,8-dioxa-1,12,20-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,12,14(19),15,17-heptaene-17-carboxylic acid;20-oxo-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,11,13(18),14,16-heptaene-16-carboxylic acid?

The IUPAC name of 9,10-bis(2-hydroxyethoxy)-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid;9,10-bis(2-methoxyethoxy)-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid;9,10-dimethoxy-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid;21-oxo-5,8-dioxa-1,12,20-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,12,14(19),15,17-heptaene-17-carboxylic acid;20-oxo-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,11,13(18),14,16-heptaene-16-carboxylic acid (CID 158414456) is 9,10-bis(2-hydroxyethoxy)-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid;9,10-bis(2-methoxyethoxy)-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid;9,10-dimethoxy-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid;21-oxo-5,8-dioxa-1,12,20-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,12,14(19),15,17-heptaene-17-carboxylic acid;20-oxo-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,11,13(18),14,16-heptaene-16-carboxylic acid.

What is the SMILES notation for 9,10-bis(2-hydroxyethoxy)-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid;9,10-bis(2-methoxyethoxy)-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid;9,10-dimethoxy-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid;21-oxo-5,8-dioxa-1,12,20-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,12,14(19),15,17-heptaene-17-carboxylic acid;20-oxo-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,11,13(18),14,16-heptaene-16-carboxylic acid?

The canonical SMILES for 9,10-bis(2-hydroxyethoxy)-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid;9,10-bis(2-methoxyethoxy)-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid;9,10-dimethoxy-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid;21-oxo-5,8-dioxa-1,12,20-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,12,14(19),15,17-heptaene-17-carboxylic acid;20-oxo-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,11,13(18),14,16-heptaene-16-carboxylic acid is COCCOc1cc2nc3c4ccc(C(=O)O)cc4[nH]c(=O)n3c2cc1OCCOC.COc1cc2nc3c4ccc(C(=O)O)cc4[nH]c(=O)n3c2cc1OC.O=C(O)c1ccc2c(c1)[nH]c(=O)n1c3cc(OCCO)c(OCCO)cc3nc21.O=C(O)c1ccc2c(c1)[nH]c(=O)n1c3cc4c(cc3nc21)OCCO4.O=C(O)c1ccc2c(c1)[nH]c(=O)n1c3cc4c(cc3nc21)OCO4.

What is the InChIKey of 9,10-bis(2-hydroxyethoxy)-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid;9,10-bis(2-methoxyethoxy)-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid;9,10-dimethoxy-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid;21-oxo-5,8-dioxa-1,12,20-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,12,14(19),15,17-heptaene-17-carboxylic acid;20-oxo-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,11,13(18),14,16-heptaene-16-carboxylic acid?

The InChIKey is GZSDNZSOLWEWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O7.C19H17N3O7.C17H11N3O5.C17H13N3O5.C16H9N3O5/c1-28-5-7-30-17-10-15-16(11-18(17)31-8-6-29-2)24-19(22-15)13-4-3-12(20(25)26)9-14(13)23-21(24)27;23-3-5-28-15-8-13-14(9-16(15)29-6-4-24)22-17(20-13)11-2-1-10(18(25)26)7-12(11)21-19(22)27;21-16(22)8-1-2-9-10(5-8)19-17(23)20-12-7-14-13(24-3-4-25-14)6-11(12)18-15(9)20;1-24-13-6-11-12(7-14(13)25-2)20-15(18-11)9-4-3-8(16(21)22)5-10(9)19-17(20)23;20-15(21)7-1-2-8-9(3-7)18-16(22)19-11-5-13-12(23-6-24-13)4-10(11)17-14(8)19/h3-4,9-11H,5-8H2,1-2H3,(H,23,27)(H,25,26);1-2,7-9,23-24H,3-6H2,(H,21,27)(H,25,26);1-2,5-7H,3-4H2,(H,19,23)(H,21,22);3-7H,1-2H3,(H,19,23)(H,21,22);1-5H,6H2,(H,18,22)(H,20,21).

What are the key properties of 9,10-bis(2-hydroxyethoxy)-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid;9,10-bis(2-methoxyethoxy)-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid;9,10-dimethoxy-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid;21-oxo-5,8-dioxa-1,12,20-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,12,14(19),15,17-heptaene-17-carboxylic acid;20-oxo-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,11,13(18),14,16-heptaene-16-carboxylic acid?

9,10-bis(2-hydroxyethoxy)-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid;9,10-bis(2-methoxyethoxy)-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid;9,10-dimethoxy-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid;21-oxo-5,8-dioxa-1,12,20-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,12,14(19),15,17-heptaene-17-carboxylic acid;20-oxo-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,11,13(18),14,16-heptaene-16-carboxylic acid has a molecular weight of 1826.63 g/mol, XLogP of 8.45, 21 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 9,10-bis(2-hydroxyethoxy)-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid;9,10-bis(2-methoxyethoxy)-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid;9,10-dimethoxy-6-oxo-5H-benzimidazolo[1,2-c]quinazoline-3-carboxylic acid;21-oxo-5,8-dioxa-1,12,20-triazapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-2,4(9),10,12,14(19),15,17-heptaene-17-carboxylic acid;20-oxo-5,7-dioxa-1,11,19-triazapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,11,13(18),14,16-heptaene-16-carboxylic acid is sourced from PubChem (CID 158414456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).