3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6(20),7,9,11,13,15(19),16-decaene-4,5,7,8-tetracarboxylic acid

C22H10N2O8 — CID 156905742

IUPAC3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6(20),7,9,11,13,15(19),16-decaene-4,5,7,8-tetracarboxylic acid
SMILESO=C(O)c1cc2c3nccc4cccc(c5nc(C(=O)O)c(C(=O)O)c(c1C(=O)O)c25)c43
InChIInChI=1S/C22H10N2O8/c25-19(26)10-6-9-12-14(13(10)20(27)28)15(21(29)30)18(22(31)32)24-17(12)8-3-1-2-7-4-5-23-16(9)11(7)8/h1-6H,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyKTXAVVUJBXYPQO-UHFFFAOYSA-N
MW430.33 g/mol
LogP3.32
Rot. Bonds4

About 3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6(20),7,9,11,13,15(19),16-decaene-4,5,7,8-tetracarboxylic acid

3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6(20),7,9,11,13,15(19),16-decaene-4,5,7,8-tetracarboxylic acid (PubChem CID 156905742) has the molecular formula C22H10N2O8 and a molecular weight of 430.33 g/mol. Its IUPAC name is 3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6(20),7,9,11,13,15(19),16-decaene-4,5,7,8-tetracarboxylic acid.

Molecular Properties

Compound Name3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6(20),7,9,11,13,15(19),16-decaene-4,5,7,8-tetracarboxylic acid
PubChem CID156905742
Molecular FormulaC22H10N2O8
Molecular Weight430.33 g/mol
Exact Mass430.04
IUPAC Name3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6(20),7,9,11,13,15(19),16-decaene-4,5,7,8-tetracarboxylic acid
SMILESO=C(O)c1cc2c3nccc4cccc(c5nc(C(=O)O)c(C(=O)O)c(c1C(=O)O)c25)c43
InChIInChI=1S/C22H10N2O8/c25-19(26)10-6-9-12-14(13(10)20(27)28)15(21(29)30)18(22(31)32)24-17(12)8-3-1-2-7-4-5-23-16(9)11(7)8/h1-6H,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyKTXAVVUJBXYPQO-UHFFFAOYSA-N
XLogP3.32
TPSA174.98 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.33
LogP ≤ 53.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6(20),7,9,11,13,15(19),16-decaene-4,5,7,8-tetracarboxylic acid with MolForge

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Related Compounds

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CID 174823001

Frequently Asked Questions

What is the IUPAC name of 3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6(20),7,9,11,13,15(19),16-decaene-4,5,7,8-tetracarboxylic acid?
The IUPAC name of 3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6(20),7,9,11,13,15(19),16-decaene-4,5,7,8-tetracarboxylic acid (CID 156905742) is 3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6(20),7,9,11,13,15(19),16-decaene-4,5,7,8-tetracarboxylic acid.
What is the SMILES notation for 3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6(20),7,9,11,13,15(19),16-decaene-4,5,7,8-tetracarboxylic acid?
The canonical SMILES for 3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6(20),7,9,11,13,15(19),16-decaene-4,5,7,8-tetracarboxylic acid is O=C(O)c1cc2c3nccc4cccc(c5nc(C(=O)O)c(C(=O)O)c(c1C(=O)O)c25)c43.
What is the InChIKey of 3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6(20),7,9,11,13,15(19),16-decaene-4,5,7,8-tetracarboxylic acid?
The InChIKey is KTXAVVUJBXYPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10N2O8/c25-19(26)10-6-9-12-14(13(10)20(27)28)15(21(29)30)18(22(31)32)24-17(12)8-3-1-2-7-4-5-23-16(9)11(7)8/h1-6H,(H,25,26)(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6(20),7,9,11,13,15(19),16-decaene-4,5,7,8-tetracarboxylic acid?
3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6(20),7,9,11,13,15(19),16-decaene-4,5,7,8-tetracarboxylic acid has a molecular weight of 430.33 g/mol, XLogP of 3.32, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,12-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(18),2,4,6(20),7,9,11,13,15(19),16-decaene-4,5,7,8-tetracarboxylic acid is sourced from PubChem (CID 156905742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).