4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene-15-carboxylic acid;9-sulfo-4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene-15-carboxylic acid

C38H20N4O7S — CID 158487395

About 4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene-15-carboxylic acid;9-sulfo-4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene-15-carboxylic acid

4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene-15-carboxylic acid;9-sulfo-4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene-15-carboxylic acid (PubChem CID 158487395) has the molecular formula C38H20N4O7S and a molecular weight of 676.67 g/mol. Its IUPAC name is 4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene-15-carboxylic acid;9-sulfo-4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene-15-carboxylic acid.

Molecular Properties

• Compound Name: 4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene-15-carboxylic acid;9-sulfo-4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene-15-carboxylic acid
• PubChem CID: 158487395
• Molecular Formula: C38H20N4O7S
• Molecular Weight: 676.67 g/mol
• Exact Mass: 676.11
• IUPAC Name: 4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene-15-carboxylic acid;9-sulfo-4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene-15-carboxylic acid
• SMILES: O=C(O)c1ccc2c3c(cccc13)-c1c-2cc(S(=O)(=O)O)c2nccnc12.O=C(O)c1ccc2c3c(cccc13)-c1c-2ccc2nccnc12
• InChI: InChI=1S/C19H10N2O5S.C19H10N2O2/c22-19(23)11-5-4-10-13-8-14(27(24,25)26)17-18(21-7-6-20-17)16(13)12-3-1-2-9(11)15(10)12;22-19(23)13-5-4-11-12-6-7-15-18(21-9-8-20-15)17(12)14-3-1-2-10(13)16(11)14/h1-8H,(H,22,23)(H,24,25,26);1-9H,(H,22,23)
• InChIKey: HIGNZSMYXQMTNJ-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 180.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.67
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene-15-carboxylic acid;9-sulfo-4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene-15-carboxylic acid?

The IUPAC name of 4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene-15-carboxylic acid;9-sulfo-4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene-15-carboxylic acid (CID 158487395) is 4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene-15-carboxylic acid;9-sulfo-4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene-15-carboxylic acid.

What is the SMILES notation for 4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene-15-carboxylic acid;9-sulfo-4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene-15-carboxylic acid?

The canonical SMILES for 4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene-15-carboxylic acid;9-sulfo-4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene-15-carboxylic acid is O=C(O)c1ccc2c3c(cccc13)-c1c-2cc(S(=O)(=O)O)c2nccnc12.O=C(O)c1ccc2c3c(cccc13)-c1c-2ccc2nccnc12.

What is the InChIKey of 4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene-15-carboxylic acid;9-sulfo-4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene-15-carboxylic acid?

The InChIKey is HIGNZSMYXQMTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10N2O5S.C19H10N2O2/c22-19(23)11-5-4-10-13-8-14(27(24,25)26)17-18(21-7-6-20-17)16(13)12-3-1-2-9(11)15(10)12;22-19(23)13-5-4-11-12-6-7-15-18(21-9-8-20-15)17(12)14-3-1-2-10(13)16(11)14/h1-8H,(H,22,23)(H,24,25,26);1-9H,(H,22,23).

What are the key properties of 4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene-15-carboxylic acid;9-sulfo-4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene-15-carboxylic acid?

4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene-15-carboxylic acid;9-sulfo-4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene-15-carboxylic acid has a molecular weight of 676.67 g/mol, XLogP of 7.50, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene-15-carboxylic acid;9-sulfo-4,7-diazapentacyclo[10.7.1.02,11.03,8.016,20]icosa-1(19),2(11),3,5,7,9,12(20),13,15,17-decaene-15-carboxylic acid is sourced from PubChem (CID 158487395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).