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

C17H13N3O5 — CID 10315117

IUPAC2-[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
SMILESO=C(O)Cc1cn2c3c([nH]c(=O)c2n1)-c1cccc(CC(=O)O)c1C3
InChIInChI=1S/C17H13N3O5/c21-13(22)4-8-2-1-3-10-11(8)6-12-15(10)19-17(25)16-18-9(5-14(23)24)7-20(12)16/h1-3,7H,4-6H2,(H,19,25)(H,21,22)(H,23,24)
InChIKeyQNZTYBLLVQDSEL-UHFFFAOYSA-N
MW339.31 g/mol
LogP0.85
Rot. Bonds4

About 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

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 (PubChem CID 10315117) has the molecular formula C17H13N3O5 and a molecular weight of 339.31 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID10315117
Molecular FormulaC17H13N3O5
Molecular Weight339.31 g/mol
Exact Mass339.09
IUPAC Name2-[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
SMILESO=C(O)Cc1cn2c3c([nH]c(=O)c2n1)-c1cccc(CC(=O)O)c1C3
InChIInChI=1S/C17H13N3O5/c21-13(22)4-8-2-1-3-10-11(8)6-12-15(10)19-17(25)16-18-9(5-14(23)24)7-20(12)16/h1-3,7H,4-6H2,(H,19,25)(H,21,22)(H,23,24)
InChIKeyQNZTYBLLVQDSEL-UHFFFAOYSA-N
XLogP0.85
TPSA124.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 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 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
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-(N-methylaminocarbonylmethyl)-4,5-dihydro-4-oxo-10H-imidazo[1,2-a]indeno[1,2-e]pyrazin-2-carboxylic acid
CID 18790664
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)Cc1cn2c3c([nH]c(=O)c2n1)-c1cccc(CC(=O)O)c1C3.
What is the InChIKey of 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?
The InChIKey is QNZTYBLLVQDSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5/c21-13(22)4-8-2-1-3-10-11(8)6-12-15(10)19-17(25)16-18-9(5-14(23)24)7-20(12)16/h1-3,7H,4-6H2,(H,19,25)(H,21,22)(H,23,24).
What are the key properties of 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?
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 has a molecular weight of 339.31 g/mol, XLogP of 0.85, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10315117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).