3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid

C22H32N4O8 — CID 87689236

IUPAC3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(Cc2cccc(C(=O)O)c2)CCN(CC(=O)O)CC1
InChIInChI=1S/C22H32N4O8/c27-19(28)14-24-6-4-23(13-17-2-1-3-18(12-17)22(33)34)5-7-25(15-20(29)30)9-11-26(10-8-24)16-21(31)32/h1-3,12H,4-11,13-16H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKeyNKJBULWNCGIPRQ-UHFFFAOYSA-N
MW480.52 g/mol
LogP-0.64
Rot. Bonds9

About 3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid

3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid (PubChem CID 87689236) has the molecular formula C22H32N4O8 and a molecular weight of 480.52 g/mol. Its IUPAC name is 3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid
PubChem CID87689236
Molecular FormulaC22H32N4O8
Molecular Weight480.52 g/mol
Exact Mass480.22
IUPAC Name3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(Cc2cccc(C(=O)O)c2)CCN(CC(=O)O)CC1
InChIInChI=1S/C22H32N4O8/c27-19(28)14-24-6-4-23(13-17-2-1-3-18(12-17)22(33)34)5-7-25(15-20(29)30)9-11-26(10-8-24)16-21(31)32/h1-3,12H,4-11,13-16H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34)
InChIKeyNKJBULWNCGIPRQ-UHFFFAOYSA-N
XLogP-0.64
TPSA162.16 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 5-0.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
3-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid
CID 62777259
2-[4-[(3-bromophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62825223
3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]benzoic acid
CID 122028603
2-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 62824164
3-[[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazin-1-yl]methyl]benzoic acid
CID 122028519
1-[(3-carboxyphenyl)methyl]piperidine-4-carboxylic acid
CID 82162737
3-[(4-phenylpiperidin-1-yl)methyl]benzoic acid
CID 122028587
3-[[4-(3,5-dichlorobenzoyl)piperazin-1-yl]methyl]benzoic acid
CID 122028664
3-[(4-methyl-3-oxopiperazin-1-yl)methyl]benzoic acid
CID 64693242
3-[[[3-(azepan-1-ylmethyl)phenyl]methylamino]methyl]benzoic acid
CID 122030822

Frequently Asked Questions

What is the IUPAC name of 3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid?
The IUPAC name of 3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid (CID 87689236) is 3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid.
What is the SMILES notation for 3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid?
The canonical SMILES for 3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid is O=C(O)CN1CCN(CC(=O)O)CCN(Cc2cccc(C(=O)O)c2)CCN(CC(=O)O)CC1.
What is the InChIKey of 3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid?
The InChIKey is NKJBULWNCGIPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O8/c27-19(28)14-24-6-4-23(13-17-2-1-3-18(12-17)22(33)34)5-7-25(15-20(29)30)9-11-26(10-8-24)16-21(31)32/h1-3,12H,4-11,13-16H2,(H,27,28)(H,29,30)(H,31,32)(H,33,34).
What are the key properties of 3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid?
3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid has a molecular weight of 480.52 g/mol, XLogP of -0.64, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]benzoic acid is sourced from PubChem (CID 87689236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).