(3aS,6aS)-2-cyclopentyl-5-(5-propylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C19H28N4O2 — CID 133117500

IUPAC(3aS,6aS)-2-cyclopentyl-5-(5-propylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCCc1cncnc1N1C[C@@H]2CN(C3CCCC3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C19H28N4O2/c1-2-5-14-8-20-13-21-17(14)23-10-15-9-22(16-6-3-4-7-16)11-19(15,12-23)18(24)25/h8,13,15-16H,2-7,9-12H2,1H3,(H,24,25)/t15-,19-/m0/s1
InChIKeyGXPBUXBUZLAWGZ-KXBFYZLASA-N
MW344.46 g/mol
LogP2.19
Rot. Bonds5

About (3aS,6aS)-2-cyclopentyl-5-(5-propylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-2-cyclopentyl-5-(5-propylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 133117500) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is (3aS,6aS)-2-cyclopentyl-5-(5-propylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-cyclopentyl-5-(5-propylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID133117500
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name(3aS,6aS)-2-cyclopentyl-5-(5-propylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCCc1cncnc1N1C[C@@H]2CN(C3CCCC3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C19H28N4O2/c1-2-5-14-8-20-13-21-17(14)23-10-15-9-22(16-6-3-4-7-16)11-19(15,12-23)18(24)25/h8,13,15-16H,2-7,9-12H2,1H3,(H,24,25)/t15-,19-/m0/s1
InChIKeyGXPBUXBUZLAWGZ-KXBFYZLASA-N
XLogP2.19
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aS)-2-cyclopentyl-5-(5-propylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-cyclopentyl-5-(5-propylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-2-cyclopentyl-5-(5-propylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 133117500) is (3aS,6aS)-2-cyclopentyl-5-(5-propylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-2-cyclopentyl-5-(5-propylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-2-cyclopentyl-5-(5-propylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CCCc1cncnc1N1C[C@@H]2CN(C3CCCC3)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-2-cyclopentyl-5-(5-propylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is GXPBUXBUZLAWGZ-KXBFYZLASA-N. The full InChI is InChI=1S/C19H28N4O2/c1-2-5-14-8-20-13-21-17(14)23-10-15-9-22(16-6-3-4-7-16)11-19(15,12-23)18(24)25/h8,13,15-16H,2-7,9-12H2,1H3,(H,24,25)/t15-,19-/m0/s1.
What are the key properties of (3aS,6aS)-2-cyclopentyl-5-(5-propylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-2-cyclopentyl-5-(5-propylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 344.46 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-cyclopentyl-5-(5-propylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 133117500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).