8-(17-carboxy-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)naphthalene-1,4,5-tricarboxylic acid

C32H16N2O9 — CID 3103599

IUPAC8-(17-carboxy-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)naphthalene-1,4,5-tricarboxylic acid
SMILESO=C(O)c1ccc(C(=O)O)c2c(-c3ccc4c(=O)n5c6ccccc6nc5c5ccc(C(=O)O)c3c45)ccc(C(=O)O)c12
InChIInChI=1S/C32H16N2O9/c35-28-16-8-5-13(14-6-9-19(31(40)41)26-20(32(42)43)12-11-18(24(14)26)30(38)39)23-17(29(36)37)10-7-15(25(16)23)27-33-21-3-1-2-4-22(21)34(27)28/h1-12H,(H,36,37)(H,38,39)(H,40,41)(H,42,43)
InChIKeyJTNWBGQUZKOYTR-UHFFFAOYSA-N
MW572.49 g/mol
LogP5.20
Rot. Bonds5

About 8-(17-carboxy-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)naphthalene-1,4,5-tricarboxylic acid

8-(17-carboxy-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)naphthalene-1,4,5-tricarboxylic acid (PubChem CID 3103599) has the molecular formula C32H16N2O9 and a molecular weight of 572.49 g/mol. Its IUPAC name is 8-(17-carboxy-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)naphthalene-1,4,5-tricarboxylic acid.

Molecular Properties

Compound Name8-(17-carboxy-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)naphthalene-1,4,5-tricarboxylic acid
PubChem CID3103599
Molecular FormulaC32H16N2O9
Molecular Weight572.49 g/mol
Exact Mass572.09
IUPAC Name8-(17-carboxy-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)naphthalene-1,4,5-tricarboxylic acid
SMILESO=C(O)c1ccc(C(=O)O)c2c(-c3ccc4c(=O)n5c6ccccc6nc5c5ccc(C(=O)O)c3c45)ccc(C(=O)O)c12
InChIInChI=1S/C32H16N2O9/c35-28-16-8-5-13(14-6-9-19(31(40)41)26-20(32(42)43)12-11-18(24(14)26)30(38)39)23-17(29(36)37)10-7-15(25(16)23)27-33-21-3-1-2-4-22(21)34(27)28/h1-12H,(H,36,37)(H,38,39)(H,40,41)(H,42,43)
InChIKeyJTNWBGQUZKOYTR-UHFFFAOYSA-N
XLogP5.20
TPSA183.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.49
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 8-(17-carboxy-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)naphthalene-1,4,5-tricarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(17-carboxy-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)naphthalene-1,4,5-tricarboxylic acid?
The IUPAC name of 8-(17-carboxy-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)naphthalene-1,4,5-tricarboxylic acid (CID 3103599) is 8-(17-carboxy-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)naphthalene-1,4,5-tricarboxylic acid.
What is the SMILES notation for 8-(17-carboxy-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)naphthalene-1,4,5-tricarboxylic acid?
The canonical SMILES for 8-(17-carboxy-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)naphthalene-1,4,5-tricarboxylic acid is O=C(O)c1ccc(C(=O)O)c2c(-c3ccc4c(=O)n5c6ccccc6nc5c5ccc(C(=O)O)c3c45)ccc(C(=O)O)c12.
What is the InChIKey of 8-(17-carboxy-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)naphthalene-1,4,5-tricarboxylic acid?
The InChIKey is JTNWBGQUZKOYTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16N2O9/c35-28-16-8-5-13(14-6-9-19(31(40)41)26-20(32(42)43)12-11-18(24(14)26)30(38)39)23-17(29(36)37)10-7-15(25(16)23)27-33-21-3-1-2-4-22(21)34(27)28/h1-12H,(H,36,37)(H,38,39)(H,40,41)(H,42,43).
What are the key properties of 8-(17-carboxy-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)naphthalene-1,4,5-tricarboxylic acid?
8-(17-carboxy-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)naphthalene-1,4,5-tricarboxylic acid has a molecular weight of 572.49 g/mol, XLogP of 5.20, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(17-carboxy-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12(20),13,15,17-nonaen-15-yl)naphthalene-1,4,5-tricarboxylic acid is sourced from PubChem (CID 3103599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).