2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11,12-trien-3-yl]acetic acid

C15H22N4O4 — CID 101241217

IUPAC2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11,12-trien-3-yl]acetic acid
SMILESO=C(O)CN1CCNCCN(CC(=O)O)CC2=CC=C=C(C1)N2
InChIInChI=1S/C15H22N4O4/c20-14(21)10-18-6-4-16-5-7-19(11-15(22)23)9-13-3-1-2-12(8-18)17-13/h1-2,16-17H,4-11H2,(H,20,21)(H,22,23)
InChIKeyYHSGBYGDVNWEPH-UHFFFAOYSA-N
MW322.37 g/mol
LogP-1.11
Rot. Bonds4

About 2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11,12-trien-3-yl]acetic acid

2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11,12-trien-3-yl]acetic acid (PubChem CID 101241217) has the molecular formula C15H22N4O4 and a molecular weight of 322.37 g/mol. Its IUPAC name is 2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11,12-trien-3-yl]acetic acid.

Molecular Properties

Compound Name2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11,12-trien-3-yl]acetic acid
PubChem CID101241217
Molecular FormulaC15H22N4O4
Molecular Weight322.37 g/mol
Exact Mass322.16
IUPAC Name2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11,12-trien-3-yl]acetic acid
SMILESO=C(O)CN1CCNCCN(CC(=O)O)CC2=CC=C=C(C1)N2
InChIInChI=1S/C15H22N4O4/c20-14(21)10-18-6-4-16-5-7-19(11-15(22)23)9-13-3-1-2-12(8-18)17-13/h1-2,16-17H,4-11H2,(H,20,21)(H,22,23)
InChIKeyYHSGBYGDVNWEPH-UHFFFAOYSA-N
XLogP-1.11
TPSA105.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 5-1.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11,12-trien-3-yl]acetic acid?
The IUPAC name of 2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11,12-trien-3-yl]acetic acid (CID 101241217) is 2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11,12-trien-3-yl]acetic acid.
What is the SMILES notation for 2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11,12-trien-3-yl]acetic acid?
The canonical SMILES for 2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11,12-trien-3-yl]acetic acid is O=C(O)CN1CCNCCN(CC(=O)O)CC2=CC=C=C(C1)N2.
What is the InChIKey of 2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11,12-trien-3-yl]acetic acid?
The InChIKey is YHSGBYGDVNWEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O4/c20-14(21)10-18-6-4-16-5-7-19(11-15(22)23)9-13-3-1-2-12(8-18)17-13/h1-2,16-17H,4-11H2,(H,20,21)(H,22,23).
What are the key properties of 2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11,12-trien-3-yl]acetic acid?
2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11,12-trien-3-yl]acetic acid has a molecular weight of 322.37 g/mol, XLogP of -1.11, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11,12-trien-3-yl]acetic acid is sourced from PubChem (CID 101241217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).