[4-oxo-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentyl] imidazole-1-carboxylate

C26H42N6O6 — CID 58942225

IUPAC[4-oxo-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentyl] imidazole-1-carboxylate
SMILESCC(=O)CN1CCN(CC(C)=O)CCN(C(CCOC(=O)n2ccnc2)C(C)=O)CCN(CC(C)=O)CC1
InChIInChI=1S/C26H42N6O6/c1-21(33)17-28-8-10-29(18-22(2)34)12-14-31(15-13-30(11-9-28)19-23(3)35)25(24(4)36)5-16-38-26(37)32-7-6-27-20-32/h6-7,20,25H,5,8-19H2,1-4H3
InChIKeyZGDWKUBYUXNNDH-UHFFFAOYSA-N
MW534.66 g/mol
LogP0.20
Rot. Bonds11

About [4-oxo-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentyl] imidazole-1-carboxylate

[4-oxo-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentyl] imidazole-1-carboxylate (PubChem CID 58942225) has the molecular formula C26H42N6O6 and a molecular weight of 534.66 g/mol. Its IUPAC name is [4-oxo-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentyl] imidazole-1-carboxylate.

Molecular Properties

Compound Name[4-oxo-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentyl] imidazole-1-carboxylate
PubChem CID58942225
Molecular FormulaC26H42N6O6
Molecular Weight534.66 g/mol
Exact Mass534.32
IUPAC Name[4-oxo-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentyl] imidazole-1-carboxylate
SMILESCC(=O)CN1CCN(CC(C)=O)CCN(C(CCOC(=O)n2ccnc2)C(C)=O)CCN(CC(C)=O)CC1
InChIInChI=1S/C26H42N6O6/c1-21(33)17-28-8-10-29(18-22(2)34)12-14-31(15-13-30(11-9-28)19-23(3)35)25(24(4)36)5-16-38-26(37)32-7-6-27-20-32/h6-7,20,25H,5,8-19H2,1-4H3
InChIKeyZGDWKUBYUXNNDH-UHFFFAOYSA-N
XLogP0.20
TPSA125.36 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 50.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze [4-oxo-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentyl] imidazole-1-carboxylate 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 [4-oxo-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentyl] imidazole-1-carboxylate?
The IUPAC name of [4-oxo-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentyl] imidazole-1-carboxylate (CID 58942225) is [4-oxo-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentyl] imidazole-1-carboxylate.
What is the SMILES notation for [4-oxo-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentyl] imidazole-1-carboxylate?
The canonical SMILES for [4-oxo-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentyl] imidazole-1-carboxylate is CC(=O)CN1CCN(CC(C)=O)CCN(C(CCOC(=O)n2ccnc2)C(C)=O)CCN(CC(C)=O)CC1.
What is the InChIKey of [4-oxo-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentyl] imidazole-1-carboxylate?
The InChIKey is ZGDWKUBYUXNNDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42N6O6/c1-21(33)17-28-8-10-29(18-22(2)34)12-14-31(15-13-30(11-9-28)19-23(3)35)25(24(4)36)5-16-38-26(37)32-7-6-27-20-32/h6-7,20,25H,5,8-19H2,1-4H3.
What are the key properties of [4-oxo-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentyl] imidazole-1-carboxylate?
[4-oxo-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentyl] imidazole-1-carboxylate has a molecular weight of 534.66 g/mol, XLogP of 0.20, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-3-[4,7,10-tris(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]pentyl] imidazole-1-carboxylate is sourced from PubChem (CID 58942225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).