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]propanoic acid

C18H15N3O5 — CID 19605598

IUPAC3-[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]propanoic acid
SMILESO=C(O)CCc1cn2c3c([nH]c(=O)c2n1)-c1cccc(CC(=O)O)c1C3
InChIInChI=1S/C18H15N3O5/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/h1-3,8H,4-7H2,(H,20,26)(H,22,23)(H,24,25)
InChIKeyAFFWXMUEFYWYJZ-UHFFFAOYSA-N
MW353.33 g/mol
LogP1.24
Rot. Bonds5

About 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]propanoic acid

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]propanoic acid (PubChem CID 19605598) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is 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]propanoic acid.

Molecular Properties

Compound Name3-[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]propanoic acid
PubChem CID19605598
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC Name3-[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]propanoic acid
SMILESO=C(O)CCc1cn2c3c([nH]c(=O)c2n1)-c1cccc(CC(=O)O)c1C3
InChIInChI=1S/C18H15N3O5/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/h1-3,8H,4-7H2,(H,20,26)(H,22,23)(H,24,25)
InChIKeyAFFWXMUEFYWYJZ-UHFFFAOYSA-N
XLogP1.24
TPSA124.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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]propanoic acid with MolForge

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Related Compounds

9-Carboxymethyl-4-oxo-5h,10h-imidazo[1,2-a]indeno[1,2-e]pyrazine-2-phosphonic acid
CID 9822168
(4,5-dihydro-4-oxo-10H-imidazo[1,2-a]indeno[1,2-e]pyrazin-9-yl)acetic acid
CID 9838629
[8-(3-methylureido)-4,5-dihydro-4-oxo-10H-imidazo[1,2-a]-indeno[1,2-e]pyrazin-10-yl]acetic acid
CID 10066640
2-[4-(Carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-14-yl]acetic acid
CID 10315117
14-(Carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-4-carboxylic acid
CID 10358936
(E)-3-(9-carboxymethyl-4-oxo-5,10-dihydroimidazo[1,2-a]indeno[1,2-e]pyrazin-2-yl)acrylic acid
CID 18694022
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
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]benzoic acid
CID 18694051
4-[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 18694066
2-[7-Oxo-4-(phosphonomethyl)-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-14-yl]acetic acid
CID 18694067
9-(1-carboxyethyl)-4,5-dihydro-4-oxo-10H-imidazo[1,2-a]indeno[1,2-e]pyrazin-2-carboxylic acid
CID 18790667
13-(Carboxymethyl)-7-oxo-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaene-4-carboxylic acid
CID 18790682

Frequently Asked Questions

What is the IUPAC name of 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]propanoic acid?
The IUPAC name of 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]propanoic acid (CID 19605598) is 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]propanoic acid.
What is the SMILES notation for 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]propanoic acid?
The canonical SMILES for 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]propanoic acid is O=C(O)CCc1cn2c3c([nH]c(=O)c2n1)-c1cccc(CC(=O)O)c1C3.
What is the InChIKey of 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]propanoic acid?
The InChIKey is AFFWXMUEFYWYJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5/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/h1-3,8H,4-7H2,(H,20,26)(H,22,23)(H,24,25).
What are the key properties of 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]propanoic acid?
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]propanoic acid has a molecular weight of 353.33 g/mol, XLogP of 1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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]propanoic acid is sourced from PubChem (CID 19605598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).