tert-butyl 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]acetate

C35H56N8O6 — CID 138744920

IUPACtert-butyl 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]acetate
SMILESCC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(Cc2cccc(-c3cnncn3)n2)CCN(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C35H56N8O6/c1-33(2,3)47-30(44)23-41-15-13-40(22-27-11-10-12-28(39-27)29-21-37-38-26-36-29)14-16-42(24-31(45)48-34(4,5)6)18-20-43(19-17-41)25-32(46)49-35(7,8)9/h10-12,21,26H,13-20,22-25H2,1-9H3
InChIKeyFOIZIJVQNILYNV-UHFFFAOYSA-N
MW684.88 g/mol
LogP2.68
Rot. Bonds9

About tert-butyl 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]acetate

tert-butyl 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]acetate (PubChem CID 138744920) has the molecular formula C35H56N8O6 and a molecular weight of 684.88 g/mol. Its IUPAC name is tert-butyl 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]acetate.

Molecular Properties

Compound Nametert-butyl 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]acetate
PubChem CID138744920
Molecular FormulaC35H56N8O6
Molecular Weight684.88 g/mol
Exact Mass684.43
IUPAC Nametert-butyl 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]acetate
SMILESCC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(Cc2cccc(-c3cnncn3)n2)CCN(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C35H56N8O6/c1-33(2,3)47-30(44)23-41-15-13-40(22-27-11-10-12-28(39-27)29-21-37-38-26-36-29)14-16-42(24-31(45)48-34(4,5)6)18-20-43(19-17-41)25-32(46)49-35(7,8)9/h10-12,21,26H,13-20,22-25H2,1-9H3
InChIKeyFOIZIJVQNILYNV-UHFFFAOYSA-N
XLogP2.68
TPSA143.42 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.88
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 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]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 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]acetate?
The IUPAC name of tert-butyl 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]acetate (CID 138744920) is tert-butyl 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]acetate.
What is the SMILES notation for tert-butyl 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]acetate?
The canonical SMILES for tert-butyl 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]acetate is CC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(Cc2cccc(-c3cnncn3)n2)CCN(CC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 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]acetate?
The InChIKey is FOIZIJVQNILYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56N8O6/c1-33(2,3)47-30(44)23-41-15-13-40(22-27-11-10-12-28(39-27)29-21-37-38-26-36-29)14-16-42(24-31(45)48-34(4,5)6)18-20-43(19-17-41)25-32(46)49-35(7,8)9/h10-12,21,26H,13-20,22-25H2,1-9H3.
What are the key properties of tert-butyl 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]acetate?
tert-butyl 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]acetate has a molecular weight of 684.88 g/mol, XLogP of 2.68, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 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]acetate is sourced from PubChem (CID 138744920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).