(E)-3-[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]prop-2-enoic acid

C18H13N3O5 — CID 18694022

IUPAC(E)-3-[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]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cn2c3c([nH]c(=O)c2n1)-c1cccc(CC(=O)O)c1C3
InChIInChI=1S/C18H13N3O5/c22-14(23)5-4-10-8-21-13-7-12-9(6-15(24)25)2-1-3-11(12)16(13)20-18(26)17(21)19-10/h1-5,8H,6-7H2,(H,20,26)(H,22,23)(H,24,25)/b5-4+
InChIKeyUIJRICRAFILDOG-SNAWJCMRSA-N
MW351.32 g/mol
LogP1.32
Rot. Bonds4

About (E)-3-[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]prop-2-enoic acid

(E)-3-[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]prop-2-enoic acid (PubChem CID 18694022) has the molecular formula C18H13N3O5 and a molecular weight of 351.32 g/mol. Its IUPAC name is (E)-3-[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]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[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]prop-2-enoic acid
PubChem CID18694022
Molecular FormulaC18H13N3O5
Molecular Weight351.32 g/mol
Exact Mass351.09
IUPAC Name(E)-3-[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]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cn2c3c([nH]c(=O)c2n1)-c1cccc(CC(=O)O)c1C3
InChIInChI=1S/C18H13N3O5/c22-14(23)5-4-10-8-21-13-7-12-9(6-15(24)25)2-1-3-11(12)16(13)20-18(26)17(21)19-10/h1-5,8H,6-7H2,(H,20,26)(H,22,23)(H,24,25)/b5-4+
InChIKeyUIJRICRAFILDOG-SNAWJCMRSA-N
XLogP1.32
TPSA124.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[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]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[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]prop-2-enoic acid?
The IUPAC name of (E)-3-[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]prop-2-enoic acid (CID 18694022) is (E)-3-[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]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[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]prop-2-enoic acid?
The canonical SMILES for (E)-3-[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]prop-2-enoic acid is O=C(O)/C=C/c1cn2c3c([nH]c(=O)c2n1)-c1cccc(CC(=O)O)c1C3.
What is the InChIKey of (E)-3-[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]prop-2-enoic acid?
The InChIKey is UIJRICRAFILDOG-SNAWJCMRSA-N. The full InChI is InChI=1S/C18H13N3O5/c22-14(23)5-4-10-8-21-13-7-12-9(6-15(24)25)2-1-3-11(12)16(13)20-18(26)17(21)19-10/h1-5,8H,6-7H2,(H,20,26)(H,22,23)(H,24,25)/b5-4+.
What are the key properties of (E)-3-[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]prop-2-enoic acid?
(E)-3-[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]prop-2-enoic acid has a molecular weight of 351.32 g/mol, XLogP of 1.32, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[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]prop-2-enoic acid is sourced from PubChem (CID 18694022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).