[(1S)-2,3-dihydro-1H-inden-1-yl] 2-[4,7,10-tris[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

C52H60N4O8 — CID 101249884

IUPAC[(1S)-2,3-dihydro-1H-inden-1-yl] 2-[4,7,10-tris[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESO=C(CN1CCN(CC(=O)O[C@H]2CCc3ccccc32)CCN(CC(=O)O[C@H]2CCc3ccccc32)CCN(CC(=O)O[C@H]2CCc3ccccc32)CC1)O[C@H]1CCc2ccccc21
InChIInChI=1S/C52H60N4O8/c57-49(61-45-21-17-37-9-1-5-13-41(37)45)33-53-25-27-54(34-50(58)62-46-22-18-38-10-2-6-14-42(38)46)29-31-56(36-52(60)64-48-24-20-40-12-4-8-16-44(40)48)32-30-55(28-26-53)35-51(59)63-47-23-19-39-11-3-7-15-43(39)47/h1-16,45-48H,17-36H2/t45-,46-,47-,48-/m0/s1
InChIKeyOBKLUBWWUWLQLY-KVXOYYPDSA-N
MW869.07 g/mol
LogP6.13
Rot. Bonds12

About [(1S)-2,3-dihydro-1H-inden-1-yl] 2-[4,7,10-tris[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

[(1S)-2,3-dihydro-1H-inden-1-yl] 2-[4,7,10-tris[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 101249884) has the molecular formula C52H60N4O8 and a molecular weight of 869.07 g/mol. Its IUPAC name is [(1S)-2,3-dihydro-1H-inden-1-yl] 2-[4,7,10-tris[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

Compound Name[(1S)-2,3-dihydro-1H-inden-1-yl] 2-[4,7,10-tris[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
PubChem CID101249884
Molecular FormulaC52H60N4O8
Molecular Weight869.07 g/mol
Exact Mass868.44
IUPAC Name[(1S)-2,3-dihydro-1H-inden-1-yl] 2-[4,7,10-tris[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESO=C(CN1CCN(CC(=O)O[C@H]2CCc3ccccc32)CCN(CC(=O)O[C@H]2CCc3ccccc32)CCN(CC(=O)O[C@H]2CCc3ccccc32)CC1)O[C@H]1CCc2ccccc21
InChIInChI=1S/C52H60N4O8/c57-49(61-45-21-17-37-9-1-5-13-41(37)45)33-53-25-27-54(34-50(58)62-46-22-18-38-10-2-6-14-42(38)46)29-31-56(36-52(60)64-48-24-20-40-12-4-8-16-44(40)48)32-30-55(28-26-53)35-51(59)63-47-23-19-39-11-3-7-15-43(39)47/h1-16,45-48H,17-36H2/t45-,46-,47-,48-/m0/s1
InChIKeyOBKLUBWWUWLQLY-KVXOYYPDSA-N
XLogP6.13
TPSA118.16 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.07
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(1S)-2,3-dihydro-1H-inden-1-yl] 2-[4,7,10-tris[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate 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 [(1S)-2,3-dihydro-1H-inden-1-yl] 2-[4,7,10-tris[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The IUPAC name of [(1S)-2,3-dihydro-1H-inden-1-yl] 2-[4,7,10-tris[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 101249884) is [(1S)-2,3-dihydro-1H-inden-1-yl] 2-[4,7,10-tris[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.
What is the SMILES notation for [(1S)-2,3-dihydro-1H-inden-1-yl] 2-[4,7,10-tris[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The canonical SMILES for [(1S)-2,3-dihydro-1H-inden-1-yl] 2-[4,7,10-tris[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is O=C(CN1CCN(CC(=O)O[C@H]2CCc3ccccc32)CCN(CC(=O)O[C@H]2CCc3ccccc32)CCN(CC(=O)O[C@H]2CCc3ccccc32)CC1)O[C@H]1CCc2ccccc21.
What is the InChIKey of [(1S)-2,3-dihydro-1H-inden-1-yl] 2-[4,7,10-tris[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The InChIKey is OBKLUBWWUWLQLY-KVXOYYPDSA-N. The full InChI is InChI=1S/C52H60N4O8/c57-49(61-45-21-17-37-9-1-5-13-41(37)45)33-53-25-27-54(34-50(58)62-46-22-18-38-10-2-6-14-42(38)46)29-31-56(36-52(60)64-48-24-20-40-12-4-8-16-44(40)48)32-30-55(28-26-53)35-51(59)63-47-23-19-39-11-3-7-15-43(39)47/h1-16,45-48H,17-36H2/t45-,46-,47-,48-/m0/s1.
What are the key properties of [(1S)-2,3-dihydro-1H-inden-1-yl] 2-[4,7,10-tris[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?
[(1S)-2,3-dihydro-1H-inden-1-yl] 2-[4,7,10-tris[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 869.07 g/mol, XLogP of 6.13, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,3-dihydro-1H-inden-1-yl] 2-[4,7,10-tris[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 101249884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).