2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C31H48N8O6 — CID 142605268

IUPAC2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)CN1CCN(CC(=O)O)CCN(Cc2cccc(-c3cnncn3)n2)CCN(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H48N8O6/c1-30(2,3)44-28(42)21-38-14-11-36(19-24-8-7-9-25(35-24)26-18-33-34-23-32-26)10-12-37(20-27(40)41)13-15-39(17-16-38)22-29(43)45-31(4,5)6/h7-9,18,23H,10-17,19-22H2,1-6H3,(H,40,41)
InChIKeyXZLJDGQTZLGFNJ-UHFFFAOYSA-N
MW628.78 g/mol
LogP1.42
Rot. Bonds9

About 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 142605268) has the molecular formula C31H48N8O6 and a molecular weight of 628.78 g/mol. Its IUPAC name is 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
PubChem CID142605268
Molecular FormulaC31H48N8O6
Molecular Weight628.78 g/mol
Exact Mass628.37
IUPAC Name2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)CN1CCN(CC(=O)O)CCN(Cc2cccc(-c3cnncn3)n2)CCN(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C31H48N8O6/c1-30(2,3)44-28(42)21-38-14-11-36(19-24-8-7-9-25(35-24)26-18-33-34-23-32-26)10-12-37(20-27(40)41)13-15-39(17-16-38)22-29(43)45-31(4,5)6/h7-9,18,23H,10-17,19-22H2,1-6H3,(H,40,41)
InChIKeyXZLJDGQTZLGFNJ-UHFFFAOYSA-N
XLogP1.42
TPSA154.42 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.78
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-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-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 142605268) is 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-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-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-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-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(C)(C)OC(=O)CN1CCN(CC(=O)O)CCN(Cc2cccc(-c3cnncn3)n2)CCN(CC(=O)OC(C)(C)C)CC1.
What is the InChIKey of 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is XZLJDGQTZLGFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48N8O6/c1-30(2,3)44-28(42)21-38-14-11-36(19-24-8-7-9-25(35-24)26-18-33-34-23-32-26)10-12-37(20-27(40)41)13-15-39(17-16-38)22-29(43)45-31(4,5)6/h7-9,18,23H,10-17,19-22H2,1-6H3,(H,40,41).
What are the key properties of 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-[[6-(1,2,4-triazin-5-yl)-2-pyridinyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-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 628.78 g/mol, XLogP of 1.42, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-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 142605268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).