2-hydroxypropane-1,2,3-tricarboxylic acid;3-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]chromen-4-one

C31H39N3O9 — CID 171672013

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;3-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]chromen-4-one
SMILESCC1(C)CC(N(Cc2ccncc2)Cc2coc3ccccc3c2=O)CC(C)(C)N1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C25H31N3O2.C6H8O7/c1-24(2)13-20(14-25(3,4)27-24)28(15-18-9-11-26-12-10-18)16-19-17-30-22-8-6-5-7-21(22)23(19)29;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-12,17,20,27H,13-16H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyROYMDJYOVXCNFU-UHFFFAOYSA-N
MW597.67 g/mol
LogP3.25
Rot. Bonds10

About 2-hydroxypropane-1,2,3-tricarboxylic acid;3-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]chromen-4-one

2-hydroxypropane-1,2,3-tricarboxylic acid;3-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]chromen-4-one (PubChem CID 171672013) has the molecular formula C31H39N3O9 and a molecular weight of 597.67 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;3-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]chromen-4-one.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;3-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]chromen-4-one
PubChem CID171672013
Molecular FormulaC31H39N3O9
Molecular Weight597.67 g/mol
Exact Mass597.27
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;3-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]chromen-4-one
SMILESCC1(C)CC(N(Cc2ccncc2)Cc2coc3ccccc3c2=O)CC(C)(C)N1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C25H31N3O2.C6H8O7/c1-24(2)13-20(14-25(3,4)27-24)28(15-18-9-11-26-12-10-18)16-19-17-30-22-8-6-5-7-21(22)23(19)29;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-12,17,20,27H,13-16H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyROYMDJYOVXCNFU-UHFFFAOYSA-N
XLogP3.25
TPSA190.50 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.67
LogP ≤ 53.25
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-hydroxypropane-1,2,3-tricarboxylic acid;3-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]chromen-4-one 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 2-hydroxypropane-1,2,3-tricarboxylic acid;3-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]chromen-4-one?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;3-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]chromen-4-one (CID 171672013) is 2-hydroxypropane-1,2,3-tricarboxylic acid;3-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]chromen-4-one.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;3-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]chromen-4-one?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;3-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]chromen-4-one is CC1(C)CC(N(Cc2ccncc2)Cc2coc3ccccc3c2=O)CC(C)(C)N1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;3-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]chromen-4-one?
The InChIKey is ROYMDJYOVXCNFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2.C6H8O7/c1-24(2)13-20(14-25(3,4)27-24)28(15-18-9-11-26-12-10-18)16-19-17-30-22-8-6-5-7-21(22)23(19)29;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-12,17,20,27H,13-16H2,1-4H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;3-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]chromen-4-one?
2-hydroxypropane-1,2,3-tricarboxylic acid;3-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]chromen-4-one has a molecular weight of 597.67 g/mol, XLogP of 3.25, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;3-[[pyridin-4-ylmethyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]methyl]chromen-4-one is sourced from PubChem (CID 171672013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).