2-[14-(carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-4-yl]benzoic acid

C22H15N3O5 — CID 18694042

IUPAC2-[14-(carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-4-yl]benzoic acid
SMILESO=C(O)Cc1cccc2c1Cc1c-2[nH]c(=O)c2nc(-c3ccccc3C(=O)O)cn12
InChIInChI=1S/C22H15N3O5/c26-18(27)8-11-4-3-7-13-15(11)9-17-19(13)24-21(28)20-23-16(10-25(17)20)12-5-1-2-6-14(12)22(29)30/h1-7,10H,8-9H2,(H,24,28)(H,26,27)(H,29,30)
InChIKeyYMSJHYQTDYKPDT-UHFFFAOYSA-N
MW401.38 g/mol
LogP2.59
Rot. Bonds4

About 2-[14-(carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-4-yl]benzoic acid

2-[14-(carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-4-yl]benzoic acid (PubChem CID 18694042) has the molecular formula C22H15N3O5 and a molecular weight of 401.38 g/mol. Its IUPAC name is 2-[14-(carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[14-(carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-4-yl]benzoic acid
PubChem CID18694042
Molecular FormulaC22H15N3O5
Molecular Weight401.38 g/mol
Exact Mass401.10
IUPAC Name2-[14-(carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-4-yl]benzoic acid
SMILESO=C(O)Cc1cccc2c1Cc1c-2[nH]c(=O)c2nc(-c3ccccc3C(=O)O)cn12
InChIInChI=1S/C22H15N3O5/c26-18(27)8-11-4-3-7-13-15(11)9-17-19(13)24-21(28)20-23-16(10-25(17)20)12-5-1-2-6-14(12)22(29)30/h1-7,10H,8-9H2,(H,24,28)(H,26,27)(H,29,30)
InChIKeyYMSJHYQTDYKPDT-UHFFFAOYSA-N
XLogP2.59
TPSA124.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[14-(carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-4-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[14-(carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-4-yl]benzoic acid?
The IUPAC name of 2-[14-(carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-4-yl]benzoic acid (CID 18694042) is 2-[14-(carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-4-yl]benzoic acid.
What is the SMILES notation for 2-[14-(carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-4-yl]benzoic acid?
The canonical SMILES for 2-[14-(carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-4-yl]benzoic acid is O=C(O)Cc1cccc2c1Cc1c-2[nH]c(=O)c2nc(-c3ccccc3C(=O)O)cn12.
What is the InChIKey of 2-[14-(carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-4-yl]benzoic acid?
The InChIKey is YMSJHYQTDYKPDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O5/c26-18(27)8-11-4-3-7-13-15(11)9-17-19(13)24-21(28)20-23-16(10-25(17)20)12-5-1-2-6-14(12)22(29)30/h1-7,10H,8-9H2,(H,24,28)(H,26,27)(H,29,30).
What are the key properties of 2-[14-(carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-4-yl]benzoic acid?
2-[14-(carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-4-yl]benzoic acid has a molecular weight of 401.38 g/mol, XLogP of 2.59, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[14-(carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-4-yl]benzoic acid is sourced from PubChem (CID 18694042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).