(3aR,6aS)-2-(pyridine-2-carbonyl)-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

C16H15N5O2 — CID 97376757

IUPAC(3aR,6aS)-2-(pyridine-2-carbonyl)-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESO=C(c1ccccn1)N1C[C@H]2CN(c3cncnc3)C(=O)[C@H]2C1
InChIInChI=1S/C16H15N5O2/c22-15-13-9-20(16(23)14-3-1-2-4-19-14)7-11(13)8-21(15)12-5-17-10-18-6-12/h1-6,10-11,13H,7-9H2/t11-,13-/m0/s1
InChIKeyKKQWBQXPBAUYGS-AAEUAGOBSA-N
MW309.33 g/mol
LogP0.61
Rot. Bonds2

About (3aR,6aS)-2-(pyridine-2-carbonyl)-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

(3aR,6aS)-2-(pyridine-2-carbonyl)-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 97376757) has the molecular formula C16H15N5O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is (3aR,6aS)-2-(pyridine-2-carbonyl)-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aR,6aS)-2-(pyridine-2-carbonyl)-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID97376757
Molecular FormulaC16H15N5O2
Molecular Weight309.33 g/mol
Exact Mass309.12
IUPAC Name(3aR,6aS)-2-(pyridine-2-carbonyl)-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESO=C(c1ccccn1)N1C[C@H]2CN(c3cncnc3)C(=O)[C@H]2C1
InChIInChI=1S/C16H15N5O2/c22-15-13-9-20(16(23)14-3-1-2-4-19-14)7-11(13)8-21(15)12-5-17-10-18-6-12/h1-6,10-11,13H,7-9H2/t11-,13-/m0/s1
InChIKeyKKQWBQXPBAUYGS-AAEUAGOBSA-N
XLogP0.61
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,6aS)-2-(pyridine-2-carbonyl)-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one with MolForge

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Related Compounds

5-phenyl-2-(pyridine-2-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 131659549
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CID 125219808
(3aR,6aS)-2-(pyrazine-2-carbonyl)-5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97401822
(3aS,6aS)-2-(6-methylpyridine-2-carbonyl)-5-phenyl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97376720
(3aR,6aS)-2-(oxane-4-carbonyl)-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97376764
(3aS,6aR)-2-pyridin-3-yl-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124792126
(3,5-dimethyl-4-phenylpiperazin-1-yl)-pyridin-2-ylmethanone
CID 110662556
(3aR,6aS)-2-(2,2-dimethylpropanoyl)-5-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 155879885
(3aR,6aS)-5-phenyl-2-(pyridine-4-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155862798
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(3aR,6aS)-5-phenyl-2-(pyridine-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 155869142
[3-(fluoromethyl)azetidin-1-yl]-pyridin-2-ylmethanone
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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-(pyridine-2-carbonyl)-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aR,6aS)-2-(pyridine-2-carbonyl)-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 97376757) is (3aR,6aS)-2-(pyridine-2-carbonyl)-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aR,6aS)-2-(pyridine-2-carbonyl)-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aR,6aS)-2-(pyridine-2-carbonyl)-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is O=C(c1ccccn1)N1C[C@H]2CN(c3cncnc3)C(=O)[C@H]2C1.
What is the InChIKey of (3aR,6aS)-2-(pyridine-2-carbonyl)-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is KKQWBQXPBAUYGS-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H15N5O2/c22-15-13-9-20(16(23)14-3-1-2-4-19-14)7-11(13)8-21(15)12-5-17-10-18-6-12/h1-6,10-11,13H,7-9H2/t11-,13-/m0/s1.
What are the key properties of (3aR,6aS)-2-(pyridine-2-carbonyl)-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aR,6aS)-2-(pyridine-2-carbonyl)-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 309.33 g/mol, XLogP of 0.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-(pyridine-2-carbonyl)-5-pyrimidin-5-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 97376757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).