4-ethynyl-6-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid

C23H31N5O8 — CID 177400812

IUPAC4-ethynyl-6-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid
SMILESC#Cc1cc(CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)nc(C(=O)O)c1
InChIInChI=1S/C23H31N5O8/c1-2-17-11-18(24-19(12-17)23(35)36)13-25-3-5-26(14-20(29)30)7-9-28(16-22(33)34)10-8-27(6-4-25)15-21(31)32/h1,11-12H,3-10,13-16H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyNPZDMQZZFBOQQN-UHFFFAOYSA-N
MW505.53 g/mol
LogP-1.26
Rot. Bonds9

About 4-ethynyl-6-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid

4-ethynyl-6-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 177400812) has the molecular formula C23H31N5O8 and a molecular weight of 505.53 g/mol. Its IUPAC name is 4-ethynyl-6-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-ethynyl-6-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid
PubChem CID177400812
Molecular FormulaC23H31N5O8
Molecular Weight505.53 g/mol
Exact Mass505.22
IUPAC Name4-ethynyl-6-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid
SMILESC#Cc1cc(CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)nc(C(=O)O)c1
InChIInChI=1S/C23H31N5O8/c1-2-17-11-18(24-19(12-17)23(35)36)13-25-3-5-26(14-20(29)30)7-9-28(16-22(33)34)10-8-27(6-4-25)15-21(31)32/h1,11-12H,3-10,13-16H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36)
InChIKeyNPZDMQZZFBOQQN-UHFFFAOYSA-N
XLogP-1.26
TPSA175.05 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.53
LogP ≤ 5-1.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-ethynyl-6-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid with MolForge

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Related Compounds

2-[4-[[2-(4-fluorophenyl)-6-oxo-1H-pyrimidin-4-yl]methyl]piperazin-1-yl]acetic acid
CID 164663616
6-[[3-(carboxymethyl)-9-[(6-carboxy-2-pyridinyl)methyl]-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-6-yl]methyl]pyridine-2-carboxylic acid;europium(3+)
CID 155767595
6-[[4-[[4-[2-(3-aminophenyl)ethynyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-(2-phenylethynyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2-phenylethynyl)pyridine-2-carboxylic acid
CID 121299431
2-[4-[[5-(methoxymethyl)-1,2-oxazol-3-yl]methyl]-1,4-diazepan-1-yl]acetic acid
CID 66189555
2-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 55119291
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CID 71491951
6-(azepan-1-ylmethyl)pyridine-2-carboxylic acid
CID 106903922
6-(pyrrolidin-1-ylmethyl)pyridine-2-carboxylic acid;dihydrochloride
CID 56773487
copper 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 6398176
2-[4-[(2-acetamido-1,3-thiazol-4-yl)methyl]piperazin-1-yl]acetic acid
CID 43521730
2-[4-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]piperazin-1-yl]acetic acid
CID 43521725
2-[4-[(4-cyanophenyl)methyl]piperazin-1-yl]acetic acid
CID 43396853

Frequently Asked Questions

What is the IUPAC name of 4-ethynyl-6-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-ethynyl-6-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid (CID 177400812) is 4-ethynyl-6-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-ethynyl-6-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-ethynyl-6-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid is C#Cc1cc(CN2CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC2)nc(C(=O)O)c1.
What is the InChIKey of 4-ethynyl-6-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid?
The InChIKey is NPZDMQZZFBOQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O8/c1-2-17-11-18(24-19(12-17)23(35)36)13-25-3-5-26(14-20(29)30)7-9-28(16-22(33)34)10-8-27(6-4-25)15-21(31)32/h1,11-12H,3-10,13-16H2,(H,29,30)(H,31,32)(H,33,34)(H,35,36).
What are the key properties of 4-ethynyl-6-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid?
4-ethynyl-6-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 505.53 g/mol, XLogP of -1.26, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethynyl-6-[[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 177400812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).