2-[13-amino-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid

C17H25N5O6 — CID 18517251

IUPAC2-[13-amino-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid
SMILESNc1cc2nc(c1)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)C2
InChIInChI=1S/C17H25N5O6/c18-12-5-13-7-21(10-16(25)26)3-1-20(9-15(23)24)2-4-22(11-17(27)28)8-14(6-12)19-13/h5-6H,1-4,7-11H2,(H2,18,19)(H,23,24)(H,25,26)(H,27,28)
InChIKeyJJGXUTHSGQLPTK-UHFFFAOYSA-N
MW395.42 g/mol
LogP-1.16
Rot. Bonds6

About 2-[13-amino-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid

2-[13-amino-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid (PubChem CID 18517251) has the molecular formula C17H25N5O6 and a molecular weight of 395.42 g/mol. Its IUPAC name is 2-[13-amino-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid.

Molecular Properties

Compound Name2-[13-amino-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid
PubChem CID18517251
Molecular FormulaC17H25N5O6
Molecular Weight395.42 g/mol
Exact Mass395.18
IUPAC Name2-[13-amino-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid
SMILESNc1cc2nc(c1)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)C2
InChIInChI=1S/C17H25N5O6/c18-12-5-13-7-21(10-16(25)26)3-1-20(9-15(23)24)2-4-22(11-17(27)28)8-14(6-12)19-13/h5-6H,1-4,7-11H2,(H2,18,19)(H,23,24)(H,25,26)(H,27,28)
InChIKeyJJGXUTHSGQLPTK-UHFFFAOYSA-N
XLogP-1.16
TPSA160.53 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 5-1.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[13-amino-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid?
The IUPAC name of 2-[13-amino-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid (CID 18517251) is 2-[13-amino-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid.
What is the SMILES notation for 2-[13-amino-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid?
The canonical SMILES for 2-[13-amino-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid is Nc1cc2nc(c1)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)C2.
What is the InChIKey of 2-[13-amino-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid?
The InChIKey is JJGXUTHSGQLPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O6/c18-12-5-13-7-21(10-16(25)26)3-1-20(9-15(23)24)2-4-22(11-17(27)28)8-14(6-12)19-13/h5-6H,1-4,7-11H2,(H2,18,19)(H,23,24)(H,25,26)(H,27,28).
What are the key properties of 2-[13-amino-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid?
2-[13-amino-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid has a molecular weight of 395.42 g/mol, XLogP of -1.16, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[13-amino-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]acetic acid is sourced from PubChem (CID 18517251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).