2-hydroxypropane-1,2,3-tricarboxylic acid;N-[1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-4-yl]cyclopentanecarboxamide

C27H41N5O8 — CID 171671757

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;N-[1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-4-yl]cyclopentanecarboxamide
SMILESO=C(NC1CCN(Cc2cnc(N3CCCCC3)nc2)CC1)C1CCCC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C21H33N5O.C6H8O7/c27-20(18-6-2-3-7-18)24-19-8-12-25(13-9-19)16-17-14-22-21(23-15-17)26-10-4-1-5-11-26;7-3(8)1-6(13,5(11)12)2-4(9)10/h14-15,18-19H,1-13,16H2,(H,24,27);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyUDTIXWWDEPQFSL-UHFFFAOYSA-N
MW563.65 g/mol
LogP1.49
Rot. Bonds10

About 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-4-yl]cyclopentanecarboxamide

2-hydroxypropane-1,2,3-tricarboxylic acid;N-[1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-4-yl]cyclopentanecarboxamide (PubChem CID 171671757) has the molecular formula C27H41N5O8 and a molecular weight of 563.65 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-4-yl]cyclopentanecarboxamide.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;N-[1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-4-yl]cyclopentanecarboxamide
PubChem CID171671757
Molecular FormulaC27H41N5O8
Molecular Weight563.65 g/mol
Exact Mass563.30
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;N-[1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-4-yl]cyclopentanecarboxamide
SMILESO=C(NC1CCN(Cc2cnc(N3CCCCC3)nc2)CC1)C1CCCC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C21H33N5O.C6H8O7/c27-20(18-6-2-3-7-18)24-19-8-12-25(13-9-19)16-17-14-22-21(23-15-17)26-10-4-1-5-11-26;7-3(8)1-6(13,5(11)12)2-4(9)10/h14-15,18-19H,1-13,16H2,(H,24,27);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyUDTIXWWDEPQFSL-UHFFFAOYSA-N
XLogP1.49
TPSA193.49 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.65
LogP ≤ 51.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-4-yl]cyclopentanecarboxamide 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;N-[1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-4-yl]cyclopentanecarboxamide?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-4-yl]cyclopentanecarboxamide (CID 171671757) is 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-4-yl]cyclopentanecarboxamide.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-4-yl]cyclopentanecarboxamide?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-4-yl]cyclopentanecarboxamide is O=C(NC1CCN(Cc2cnc(N3CCCCC3)nc2)CC1)C1CCCC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;N-[1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-4-yl]cyclopentanecarboxamide?
The InChIKey is UDTIXWWDEPQFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O.C6H8O7/c27-20(18-6-2-3-7-18)24-19-8-12-25(13-9-19)16-17-14-22-21(23-15-17)26-10-4-1-5-11-26;7-3(8)1-6(13,5(11)12)2-4(9)10/h14-15,18-19H,1-13,16H2,(H,24,27);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;N-[1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-4-yl]cyclopentanecarboxamide?
2-hydroxypropane-1,2,3-tricarboxylic acid;N-[1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-4-yl]cyclopentanecarboxamide has a molecular weight of 563.65 g/mol, XLogP of 1.49, 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;N-[1-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]piperidin-4-yl]cyclopentanecarboxamide is sourced from PubChem (CID 171671757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).