2-[7-(carboxymethyl)-4-(2,2-dihydroxyethyl)-10-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C23H34N8O6 — CID 138744926

IUPAC2-[7-(carboxymethyl)-4-(2,2-dihydroxyethyl)-10-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(Cc2cccc(-c3cnncn3)n2)CCN(CC(=O)O)CCN(CC(O)O)CC1
InChIInChI=1S/C23H34N8O6/c32-21(33)14-29-6-4-28(13-18-2-1-3-19(27-18)20-12-25-26-17-24-20)5-7-30(15-22(34)35)9-11-31(10-8-29)16-23(36)37/h1-3,12,17,23,36-37H,4-11,13-16H2,(H,32,33)(H,34,35)
InChIKeyKPBSPXSCVDYSQI-UHFFFAOYSA-N
MW518.58 g/mol
LogP-1.86
Rot. Bonds9

About 2-[7-(carboxymethyl)-4-(2,2-dihydroxyethyl)-10-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[7-(carboxymethyl)-4-(2,2-dihydroxyethyl)-10-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 138744926) has the molecular formula C23H34N8O6 and a molecular weight of 518.58 g/mol. Its IUPAC name is 2-[7-(carboxymethyl)-4-(2,2-dihydroxyethyl)-10-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[7-(carboxymethyl)-4-(2,2-dihydroxyethyl)-10-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID138744926
Molecular FormulaC23H34N8O6
Molecular Weight518.58 g/mol
Exact Mass518.26
IUPAC Name2-[7-(carboxymethyl)-4-(2,2-dihydroxyethyl)-10-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESO=C(O)CN1CCN(Cc2cccc(-c3cnncn3)n2)CCN(CC(=O)O)CCN(CC(O)O)CC1
InChIInChI=1S/C23H34N8O6/c32-21(33)14-29-6-4-28(13-18-2-1-3-19(27-18)20-12-25-26-17-24-20)5-7-30(15-22(34)35)9-11-31(10-8-29)16-23(36)37/h1-3,12,17,23,36-37H,4-11,13-16H2,(H,32,33)(H,34,35)
InChIKeyKPBSPXSCVDYSQI-UHFFFAOYSA-N
XLogP-1.86
TPSA179.58 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.58
LogP ≤ 5-1.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[7-(carboxymethyl)-4-(2,2-dihydroxyethyl)-10-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[7-(carboxymethyl)-4-(2,2-dihydroxyethyl)-10-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[7-(carboxymethyl)-4-(2,2-dihydroxyethyl)-10-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 138744926) is 2-[7-(carboxymethyl)-4-(2,2-dihydroxyethyl)-10-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[7-(carboxymethyl)-4-(2,2-dihydroxyethyl)-10-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[7-(carboxymethyl)-4-(2,2-dihydroxyethyl)-10-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is O=C(O)CN1CCN(Cc2cccc(-c3cnncn3)n2)CCN(CC(=O)O)CCN(CC(O)O)CC1.
What is the InChIKey of 2-[7-(carboxymethyl)-4-(2,2-dihydroxyethyl)-10-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is KPBSPXSCVDYSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N8O6/c32-21(33)14-29-6-4-28(13-18-2-1-3-19(27-18)20-12-25-26-17-24-20)5-7-30(15-22(34)35)9-11-31(10-8-29)16-23(36)37/h1-3,12,17,23,36-37H,4-11,13-16H2,(H,32,33)(H,34,35).
What are the key properties of 2-[7-(carboxymethyl)-4-(2,2-dihydroxyethyl)-10-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[7-(carboxymethyl)-4-(2,2-dihydroxyethyl)-10-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 518.58 g/mol, XLogP of -1.86, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(carboxymethyl)-4-(2,2-dihydroxyethyl)-10-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 138744926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).