1-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]piperidine-4-carboxylic acid

C23H41N5O9 — CID 129236518

IUPAC1-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]piperidine-4-carboxylic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(O)CN2CCC(C(=O)O)CC2)CCN(CC(=O)O)CC1
InChIInChI=1S/C23H41N5O9/c29-19(13-24-3-1-18(2-4-24)23(36)37)14-25-5-7-26(15-20(30)31)9-11-28(17-22(34)35)12-10-27(8-6-25)16-21(32)33/h18-19,29H,1-17H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)
InChIKeyXEIALAIWIJOFCR-UHFFFAOYSA-N
MW531.61 g/mol
LogP-2.38
Rot. Bonds11

About 1-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]piperidine-4-carboxylic acid

1-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]piperidine-4-carboxylic acid (PubChem CID 129236518) has the molecular formula C23H41N5O9 and a molecular weight of 531.61 g/mol. Its IUPAC name is 1-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]piperidine-4-carboxylic acid
PubChem CID129236518
Molecular FormulaC23H41N5O9
Molecular Weight531.61 g/mol
Exact Mass531.29
IUPAC Name1-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]piperidine-4-carboxylic acid
SMILESO=C(O)CN1CCN(CC(=O)O)CCN(CC(O)CN2CCC(C(=O)O)CC2)CCN(CC(=O)O)CC1
InChIInChI=1S/C23H41N5O9/c29-19(13-24-3-1-18(2-4-24)23(36)37)14-25-5-7-26(15-20(30)31)9-11-28(17-22(34)35)12-10-27(8-6-25)16-21(32)33/h18-19,29H,1-17H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37)
InChIKeyXEIALAIWIJOFCR-UHFFFAOYSA-N
XLogP-2.38
TPSA185.63 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 5-2.38
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 1-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]piperidine-4-carboxylic 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

1-(3-cyclopentyl-2-hydroxypropyl)piperidine-4-carboxylic acid
CID 103159267
1-(2,3-dihydroxypropyl)pyrrolidine-3-carboxylic acid
CID 57486049
2-[7-(carboxymethyl)-4,10-bis(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 15798973
2-[4-(3-amino-2-hydroxypropyl)-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium
CID 85360091
calcium;tris(2-[4,7-bis(carboxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid);gadolinium(2+);gadolinium(3+)
CID 163448358
1-(3,3,3-trifluoro-2-hydroxypropyl)piperidine-4-carboxylic acid
CID 63900261
2-[4,8-bis(carboxymethyl)-11-(2-hydroxypropyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 91490050
2-[4,7-bis(carboxymethyl)-10-[2-hydroxy-3-(hydroxymethylamino)propyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 155129344
2-[4,7-bis(carboxymethyl)-10-[3-[(1R,2S,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-tris[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propoxy]cyclohexyl]oxy-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 20624710
1-(2-methylbutyl)piperidine-4-carboxylic acid
CID 62104958
1-[4-(2-methylpropyl)piperazine-1-carbonyl]piperidine-4-carboxylic acid
CID 62776977
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]piperidine-4-carboxylic acid (CID 129236518) is 1-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]piperidine-4-carboxylic acid is O=C(O)CN1CCN(CC(=O)O)CCN(CC(O)CN2CCC(C(=O)O)CC2)CCN(CC(=O)O)CC1.
What is the InChIKey of 1-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]piperidine-4-carboxylic acid?
The InChIKey is XEIALAIWIJOFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5O9/c29-19(13-24-3-1-18(2-4-24)23(36)37)14-25-5-7-26(15-20(30)31)9-11-28(17-22(34)35)12-10-27(8-6-25)16-21(32)33/h18-19,29H,1-17H2,(H,30,31)(H,32,33)(H,34,35)(H,36,37).
What are the key properties of 1-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]piperidine-4-carboxylic acid?
1-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]piperidine-4-carboxylic acid has a molecular weight of 531.61 g/mol, XLogP of -2.38, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-3-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]propyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 129236518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).