6-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid

C25H40N4O6 — CID 166721505

IUPAC6-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(Cc2cccc(C(=O)O)n2)CC1
InChIInChI=1S/C25H40N4O6/c1-24(2,3)34-21(30)17-28-12-10-27(16-19-8-7-9-20(26-19)23(32)33)11-13-29(15-14-28)18-22(31)35-25(4,5)6/h7-9H,10-18H2,1-6H3,(H,32,33)
InChIKeyBIFUNTJHADBZMZ-UHFFFAOYSA-N
MW492.62 g/mol
LogP1.88
Rot. Bonds7

About 6-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid

6-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 166721505) has the molecular formula C25H40N4O6 and a molecular weight of 492.62 g/mol. Its IUPAC name is 6-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid
PubChem CID166721505
Molecular FormulaC25H40N4O6
Molecular Weight492.62 g/mol
Exact Mass492.29
IUPAC Name6-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(Cc2cccc(C(=O)O)n2)CC1
InChIInChI=1S/C25H40N4O6/c1-24(2,3)34-21(30)17-28-12-10-27(16-19-8-7-9-20(26-19)23(32)33)11-13-29(15-14-28)18-22(31)35-25(4,5)6/h7-9H,10-18H2,1-6H3,(H,32,33)
InChIKeyBIFUNTJHADBZMZ-UHFFFAOYSA-N
XLogP1.88
TPSA112.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-[4-[(8-hydroxyquinolin-2-yl)methyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 101465965
6-(pyrrolidin-1-ylmethyl)pyridine-2-carboxylic acid;dihydrochloride
CID 56773487
6-(azepan-1-ylmethyl)pyridine-2-carboxylic acid
CID 106903922
tert-butyl 4-[(6-methoxycarbonyl-2-pyridinyl)methyl]piperazine-1-carboxylate
CID 170903622
6-[(4,4-dimethylpiperidin-1-yl)methyl]pyridine-2-carboxylic acid
CID 106904146
6-[(4-methoxypiperidin-1-yl)methyl]pyridine-2-carboxylic acid
CID 106903971
6-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfonylmethyl]pyridine-2-carboxylic acid
CID 106903850
6-[(4-tert-butylazepan-1-yl)methyl]pyridine-2-carboxylic acid
CID 106904201
6-[[16-[[6-[[16-[(6-carboxy-2-pyridinyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-2-pyridinyl]methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]pyridine-2-carboxylic acid
CID 164597861
tert-butyl 4-[[6-(chloromethyl)-2-pyridinyl]methyl]piperazine-1-carboxylate
CID 58105228
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-[[18-[(6-carboxy-2-pyridinyl)methyl]-2,8,15,21-tetraoxa-5,18-diazatricyclo[20.4.0.09,14]hexacosa-1(26),9,11,13,22,24-hexaen-5-yl]methyl]pyridine-2-carboxylic acid
CID 166147362

Frequently Asked Questions

What is the IUPAC name of 6-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid (CID 166721505) is 6-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid is CC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(Cc2cccc(C(=O)O)n2)CC1.
What is the InChIKey of 6-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid?
The InChIKey is BIFUNTJHADBZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4O6/c1-24(2,3)34-21(30)17-28-12-10-27(16-19-8-7-9-20(26-19)23(32)33)11-13-29(15-14-28)18-22(31)35-25(4,5)6/h7-9H,10-18H2,1-6H3,(H,32,33).
What are the key properties of 6-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid?
6-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 492.62 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 166721505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).