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

C19H28N4O3 — CID 72926429

IUPAC(3aR,6aR)-2-(oxan-4-yl)-5-(5-propylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCCc1cncnc1N1C[C@H]2CN(C3CCOCC3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H28N4O3/c1-2-3-14-8-20-13-21-17(14)23-10-15-9-22(16-4-6-26-7-5-16)11-19(15,12-23)18(24)25/h8,13,15-16H,2-7,9-12H2,1H3,(H,24,25)/t15-,19-/m1/s1
InChIKeyXGMATGMWUVWQPG-DNVCBOLYSA-N
MW360.46 g/mol
LogP1.43
Rot. Bonds5

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

(3aR,6aR)-2-(oxan-4-yl)-5-(5-propylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72926429) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is (3aR,6aR)-2-(oxan-4-yl)-5-(5-propylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-2-(oxan-4-yl)-5-(5-propylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72926429
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name(3aR,6aR)-2-(oxan-4-yl)-5-(5-propylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCCc1cncnc1N1C[C@H]2CN(C3CCOCC3)C[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H28N4O3/c1-2-3-14-8-20-13-21-17(14)23-10-15-9-22(16-4-6-26-7-5-16)11-19(15,12-23)18(24)25/h8,13,15-16H,2-7,9-12H2,1H3,(H,24,25)/t15-,19-/m1/s1
InChIKeyXGMATGMWUVWQPG-DNVCBOLYSA-N
XLogP1.43
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aR,6aR)-2-(oxan-4-yl)-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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Related Compounds

(3aR*,6aR*)-2-cyclopentyl-5-(5-propyl-4-pyrimidinyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 133117500
(3aR)-5-(2-aminopyrimidin-4-yl)-2-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 168451985
(3aR,6aR)-5-cyclopentyl-2-[(2-methoxypyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50981578
(3aS,6aS)-5-(4-amino-5-methylpyrimidin-2-yl)-2-cyclopentyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 50985405
(3aR*,6aS*)-5-(2-methyl-5-propylpyrimidin-4-yl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 70759483
(3aS,6aS)-5-(oxan-4-yl)-2-(pyrimidin-5-ylmethyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72852314
(3aS*,6aS*)-2-(2-hydroxyethyl)-5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72854049
(3aS,6aS)-5-(oxan-4-yl)-2-[(2-propan-2-ylpyrimidin-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72880155
2-Methyl-2-[2-(7-methyl-2,7-diazaspiro[4.4]non-2-yl)-4-morpholin-4-ylpyrimidin-5-yl]propanoic acid
CID 72888397
(3aR*,6aR*)-2-(4-ethyl-5-methyl-2-pyrimidinyl)-5-(2-methoxyethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid
CID 72889337
(3S*,4S*)-4-isopropyl-1-(5-propyl-4-pyrimidinyl)-3-pyrrolidinecarboxylic acid
CID 72894518
(3aS,6aS)-2-[[2-(ethylamino)pyrimidin-5-yl]methyl]-5-(oxan-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72910753

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-(oxan-4-yl)-5-(5-propylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-2-(oxan-4-yl)-5-(5-propylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72926429) is (3aR,6aR)-2-(oxan-4-yl)-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 (3aR,6aR)-2-(oxan-4-yl)-5-(5-propylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-2-(oxan-4-yl)-5-(5-propylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CCCc1cncnc1N1C[C@H]2CN(C3CCOCC3)C[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aR)-2-(oxan-4-yl)-5-(5-propylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is XGMATGMWUVWQPG-DNVCBOLYSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-2-3-14-8-20-13-21-17(14)23-10-15-9-22(16-4-6-26-7-5-16)11-19(15,12-23)18(24)25/h8,13,15-16H,2-7,9-12H2,1H3,(H,24,25)/t15-,19-/m1/s1.
What are the key properties of (3aR,6aR)-2-(oxan-4-yl)-5-(5-propylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-2-(oxan-4-yl)-5-(5-propylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 360.46 g/mol, XLogP of 1.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-(oxan-4-yl)-5-(5-propylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72926429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).