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

C17H24N4O6 — CID 129073412

IUPAC2-[(1Z)-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1,11,13-trien-6-yl]acetic acid
SMILESO=C(O)CN1/C=C2\C=CC=C(CN(CC(=O)O)CCN(CC(=O)O)CC1)N2
InChIInChI=1S/C17H24N4O6/c22-15(23)10-19-4-6-20(11-16(24)25)8-13-2-1-3-14(18-13)9-21(7-5-19)12-17(26)27/h1-3,8,18H,4-7,9-12H2,(H,22,23)(H,24,25)(H,26,27)/b13-8+
InChIKeyYVPFFQHGHBPFKY-MDWZMJQESA-N
MW380.40 g/mol
LogP-0.96
Rot. Bonds6

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

2-[(1Z)-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1,11,13-trien-6-yl]acetic acid (PubChem CID 129073412) has the molecular formula C17H24N4O6 and a molecular weight of 380.40 g/mol. Its IUPAC name is 2-[(1Z)-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1,11,13-trien-6-yl]acetic acid.

Molecular Properties

Compound Name2-[(1Z)-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1,11,13-trien-6-yl]acetic acid
PubChem CID129073412
Molecular FormulaC17H24N4O6
Molecular Weight380.40 g/mol
Exact Mass380.17
IUPAC Name2-[(1Z)-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1,11,13-trien-6-yl]acetic acid
SMILESO=C(O)CN1/C=C2\C=CC=C(CN(CC(=O)O)CCN(CC(=O)O)CC1)N2
InChIInChI=1S/C17H24N4O6/c22-15(23)10-19-4-6-20(11-16(24)25)8-13-2-1-3-14(18-13)9-21(7-5-19)12-17(26)27/h1-3,8,18H,4-7,9-12H2,(H,22,23)(H,24,25)(H,26,27)/b13-8+
InChIKeyYVPFFQHGHBPFKY-MDWZMJQESA-N
XLogP-0.96
TPSA133.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 5-0.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1,11,13-trien-6-yl]acetic acid?
The IUPAC name of 2-[(1Z)-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1,11,13-trien-6-yl]acetic acid (CID 129073412) is 2-[(1Z)-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1,11,13-trien-6-yl]acetic acid.
What is the SMILES notation for 2-[(1Z)-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1,11,13-trien-6-yl]acetic acid?
The canonical SMILES for 2-[(1Z)-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1,11,13-trien-6-yl]acetic acid is O=C(O)CN1/C=C2\C=CC=C(CN(CC(=O)O)CCN(CC(=O)O)CC1)N2.
What is the InChIKey of 2-[(1Z)-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1,11,13-trien-6-yl]acetic acid?
The InChIKey is YVPFFQHGHBPFKY-MDWZMJQESA-N. The full InChI is InChI=1S/C17H24N4O6/c22-15(23)10-19-4-6-20(11-16(24)25)8-13-2-1-3-14(18-13)9-21(7-5-19)12-17(26)27/h1-3,8,18H,4-7,9-12H2,(H,22,23)(H,24,25)(H,26,27)/b13-8+.
What are the key properties of 2-[(1Z)-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1,11,13-trien-6-yl]acetic acid?
2-[(1Z)-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1,11,13-trien-6-yl]acetic acid has a molecular weight of 380.40 g/mol, XLogP of -0.96, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z)-3,9-bis(carboxymethyl)-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1,11,13-trien-6-yl]acetic acid is sourced from PubChem (CID 129073412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).