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

C16H23N5O3 — CID 72863209

IUPAC(3aR,6aR)-2-methyl-5-(6-morpholin-4-ylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCN1C[C@@H]2CN(c3cc(N4CCOCC4)ncn3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C16H23N5O3/c1-19-7-12-8-21(10-16(12,9-19)15(22)23)14-6-13(17-11-18-14)20-2-4-24-5-3-20/h6,11-12H,2-5,7-10H2,1H3,(H,22,23)/t12-,16-/m1/s1
InChIKeyCRHGVNFPBDQKET-MLGOLLRUSA-N
MW333.39 g/mol
LogP-0.23
Rot. Bonds3

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

(3aR,6aR)-2-methyl-5-(6-morpholin-4-ylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72863209) has the molecular formula C16H23N5O3 and a molecular weight of 333.39 g/mol. Its IUPAC name is (3aR,6aR)-2-methyl-5-(6-morpholin-4-ylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-2-methyl-5-(6-morpholin-4-ylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72863209
Molecular FormulaC16H23N5O3
Molecular Weight333.39 g/mol
Exact Mass333.18
IUPAC Name(3aR,6aR)-2-methyl-5-(6-morpholin-4-ylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCN1C[C@@H]2CN(c3cc(N4CCOCC4)ncn3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C16H23N5O3/c1-19-7-12-8-21(10-16(12,9-19)15(22)23)14-6-13(17-11-18-14)20-2-4-24-5-3-20/h6,11-12H,2-5,7-10H2,1H3,(H,22,23)/t12-,16-/m1/s1
InChIKeyCRHGVNFPBDQKET-MLGOLLRUSA-N
XLogP-0.23
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 5-0.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3aR,6aR)-2-methyl-5-(6-morpholin-4-ylpyrimidin-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 (3aR,6aR)-2-methyl-5-(6-morpholin-4-ylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-2-methyl-5-(6-morpholin-4-ylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72863209) is (3aR,6aR)-2-methyl-5-(6-morpholin-4-ylpyrimidin-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-methyl-5-(6-morpholin-4-ylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-2-methyl-5-(6-morpholin-4-ylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CN1C[C@@H]2CN(c3cc(N4CCOCC4)ncn3)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aR)-2-methyl-5-(6-morpholin-4-ylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is CRHGVNFPBDQKET-MLGOLLRUSA-N. The full InChI is InChI=1S/C16H23N5O3/c1-19-7-12-8-21(10-16(12,9-19)15(22)23)14-6-13(17-11-18-14)20-2-4-24-5-3-20/h6,11-12H,2-5,7-10H2,1H3,(H,22,23)/t12-,16-/m1/s1.
What are the key properties of (3aR,6aR)-2-methyl-5-(6-morpholin-4-ylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-2-methyl-5-(6-morpholin-4-ylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 333.39 g/mol, XLogP of -0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-methyl-5-(6-morpholin-4-ylpyrimidin-4-yl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72863209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).