2-[5-[1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid

C22H28N4O3 — CID 119071390

IUPAC2-[5-[1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nccc1C1CCCN(C(=O)CCCN2Cc3ccccc3C2)C1
InChIInChI=1S/C22H28N4O3/c27-21(8-4-11-24-13-17-5-1-2-6-18(17)14-24)25-12-3-7-19(15-25)20-9-10-23-26(20)16-22(28)29/h1-2,5-6,9-10,19H,3-4,7-8,11-16H2,(H,28,29)
InChIKeyNRRMSMUIVSRMCT-UHFFFAOYSA-N
MW396.49 g/mol
LogP2.47
Rot. Bonds7

About 2-[5-[1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid

2-[5-[1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid (PubChem CID 119071390) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[5-[1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
PubChem CID119071390
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name2-[5-[1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid
SMILESO=C(O)Cn1nccc1C1CCCN(C(=O)CCCN2Cc3ccccc3C2)C1
InChIInChI=1S/C22H28N4O3/c27-21(8-4-11-24-13-17-5-1-2-6-18(17)14-24)25-12-3-7-19(15-25)20-9-10-23-26(20)16-22(28)29/h1-2,5-6,9-10,19H,3-4,7-8,11-16H2,(H,28,29)
InChIKeyNRRMSMUIVSRMCT-UHFFFAOYSA-N
XLogP2.47
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[5-[1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid 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-[5-[1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid (CID 119071390) is 2-[5-[1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid is O=C(O)Cn1nccc1C1CCCN(C(=O)CCCN2Cc3ccccc3C2)C1.
What is the InChIKey of 2-[5-[1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
The InChIKey is NRRMSMUIVSRMCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c27-21(8-4-11-24-13-17-5-1-2-6-18(17)14-24)25-12-3-7-19(15-25)20-9-10-23-26(20)16-22(28)29/h1-2,5-6,9-10,19H,3-4,7-8,11-16H2,(H,28,29).
What are the key properties of 2-[5-[1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid?
2-[5-[1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid has a molecular weight of 396.49 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[1-[4-(1,3-dihydroisoindol-2-yl)butanoyl]piperidin-3-yl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 119071390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).