2-[13-(carboxymethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]acetic acid

C18H10N2O8 — CID 15008936

IUPAC2-[13-(carboxymethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]acetic acid
SMILESO=C(O)CN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CC(=O)O)C3=O
InChIInChI=1S/C18H10N2O8/c21-11(22)5-19-15(25)7-1-2-8-14-10(4-3-9(13(7)14)17(19)27)18(28)20(16(8)26)6-12(23)24/h1-4H,5-6H2,(H,21,22)(H,23,24)
InChIKeyJFAYSQYLTHCSAW-UHFFFAOYSA-N
MW382.28 g/mol
LogP0.20
Rot. Bonds4

About 2-[13-(carboxymethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]acetic acid

2-[13-(carboxymethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]acetic acid (PubChem CID 15008936) has the molecular formula C18H10N2O8 and a molecular weight of 382.28 g/mol. Its IUPAC name is 2-[13-(carboxymethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]acetic acid.

Molecular Properties

Compound Name2-[13-(carboxymethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]acetic acid
PubChem CID15008936
Molecular FormulaC18H10N2O8
Molecular Weight382.28 g/mol
Exact Mass382.04
IUPAC Name2-[13-(carboxymethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]acetic acid
SMILESO=C(O)CN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CC(=O)O)C3=O
InChIInChI=1S/C18H10N2O8/c21-11(22)5-19-15(25)7-1-2-8-14-10(4-3-9(13(7)14)17(19)27)18(28)20(16(8)26)6-12(23)24/h1-4H,5-6H2,(H,21,22)(H,23,24)
InChIKeyJFAYSQYLTHCSAW-UHFFFAOYSA-N
XLogP0.20
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.28
LogP ≤ 50.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[13-(carboxymethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[13-(carboxymethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]acetic acid?
The IUPAC name of 2-[13-(carboxymethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]acetic acid (CID 15008936) is 2-[13-(carboxymethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]acetic acid.
What is the SMILES notation for 2-[13-(carboxymethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]acetic acid?
The canonical SMILES for 2-[13-(carboxymethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]acetic acid is O=C(O)CN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CC(=O)O)C3=O.
What is the InChIKey of 2-[13-(carboxymethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]acetic acid?
The InChIKey is JFAYSQYLTHCSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N2O8/c21-11(22)5-19-15(25)7-1-2-8-14-10(4-3-9(13(7)14)17(19)27)18(28)20(16(8)26)6-12(23)24/h1-4H,5-6H2,(H,21,22)(H,23,24).
What are the key properties of 2-[13-(carboxymethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]acetic acid?
2-[13-(carboxymethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]acetic acid has a molecular weight of 382.28 g/mol, XLogP of 0.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[13-(carboxymethyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]acetic acid is sourced from PubChem (CID 15008936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).