(3aR,6aR)-5-(6-piperidin-1-ylpyrimidin-4-yl)-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C19H27N5O2 — CID 72846922

IUPAC(3aR,6aR)-5-(6-piperidin-1-ylpyrimidin-4-yl)-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESC=CCN1C[C@@H]2CN(c3cc(N4CCCCC4)ncn3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C19H27N5O2/c1-2-6-22-10-15-11-24(13-19(15,12-22)18(25)26)17-9-16(20-14-21-17)23-7-4-3-5-8-23/h2,9,14-15H,1,3-8,10-13H2,(H,25,26)/t15-,19-/m1/s1
InChIKeyVWJRCFFUOGIQRS-DNVCBOLYSA-N
MW357.46 g/mol
LogP1.48
Rot. Bonds5

About (3aR,6aR)-5-(6-piperidin-1-ylpyrimidin-4-yl)-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-5-(6-piperidin-1-ylpyrimidin-4-yl)-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72846922) has the molecular formula C19H27N5O2 and a molecular weight of 357.46 g/mol. Its IUPAC name is (3aR,6aR)-5-(6-piperidin-1-ylpyrimidin-4-yl)-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-(6-piperidin-1-ylpyrimidin-4-yl)-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72846922
Molecular FormulaC19H27N5O2
Molecular Weight357.46 g/mol
Exact Mass357.22
IUPAC Name(3aR,6aR)-5-(6-piperidin-1-ylpyrimidin-4-yl)-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESC=CCN1C[C@@H]2CN(c3cc(N4CCCCC4)ncn3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C19H27N5O2/c1-2-6-22-10-15-11-24(13-19(15,12-22)18(25)26)17-9-16(20-14-21-17)23-7-4-3-5-8-23/h2,9,14-15H,1,3-8,10-13H2,(H,25,26)/t15-,19-/m1/s1
InChIKeyVWJRCFFUOGIQRS-DNVCBOLYSA-N
XLogP1.48
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aR,6aR)-5-(6-piperidin-1-ylpyrimidin-4-yl)-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic 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 (3aR,6aR)-5-(6-piperidin-1-ylpyrimidin-4-yl)-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-(6-piperidin-1-ylpyrimidin-4-yl)-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72846922) is (3aR,6aR)-5-(6-piperidin-1-ylpyrimidin-4-yl)-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-(6-piperidin-1-ylpyrimidin-4-yl)-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-(6-piperidin-1-ylpyrimidin-4-yl)-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is C=CCN1C[C@@H]2CN(c3cc(N4CCCCC4)ncn3)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aR)-5-(6-piperidin-1-ylpyrimidin-4-yl)-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is VWJRCFFUOGIQRS-DNVCBOLYSA-N. The full InChI is InChI=1S/C19H27N5O2/c1-2-6-22-10-15-11-24(13-19(15,12-22)18(25)26)17-9-16(20-14-21-17)23-7-4-3-5-8-23/h2,9,14-15H,1,3-8,10-13H2,(H,25,26)/t15-,19-/m1/s1.
What are the key properties of (3aR,6aR)-5-(6-piperidin-1-ylpyrimidin-4-yl)-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-(6-piperidin-1-ylpyrimidin-4-yl)-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 357.46 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-(6-piperidin-1-ylpyrimidin-4-yl)-2-prop-2-enyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72846922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).