(3aS,6aR)-2-(5-ethylpyrimidin-2-yl)-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

C18H21N5O — CID 124835890

IUPAC(3aS,6aR)-2-(5-ethylpyrimidin-2-yl)-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCCc1cnc(N2C[C@@H]3CN(Cc4cccnc4)C(=O)[C@@H]3C2)nc1
InChIInChI=1S/C18H21N5O/c1-2-13-7-20-18(21-8-13)23-11-15-10-22(17(24)16(15)12-23)9-14-4-3-5-19-6-14/h3-8,15-16H,2,9-12H2,1H3/t15-,16+/m0/s1
InChIKeyKHVOYKQJZFJORO-JKSUJKDBSA-N
MW323.40 g/mol
LogP1.53
Rot. Bonds4

About (3aS,6aR)-2-(5-ethylpyrimidin-2-yl)-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one

(3aS,6aR)-2-(5-ethylpyrimidin-2-yl)-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (PubChem CID 124835890) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is (3aS,6aR)-2-(5-ethylpyrimidin-2-yl)-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.

Molecular Properties

Compound Name(3aS,6aR)-2-(5-ethylpyrimidin-2-yl)-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
PubChem CID124835890
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name(3aS,6aR)-2-(5-ethylpyrimidin-2-yl)-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
SMILESCCc1cnc(N2C[C@@H]3CN(Cc4cccnc4)C(=O)[C@@H]3C2)nc1
InChIInChI=1S/C18H21N5O/c1-2-13-7-20-18(21-8-13)23-11-15-10-22(17(24)16(15)12-23)9-14-4-3-5-19-6-14/h3-8,15-16H,2,9-12H2,1H3/t15-,16+/m0/s1
InChIKeyKHVOYKQJZFJORO-JKSUJKDBSA-N
XLogP1.53
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

5-ethyl-2-[(3R)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]pyrrolidin-1-yl]pyrimidine
CID 25289570
(3aS,6aR)-2-(furan-3-ylmethyl)-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124813138
(3aR,6aS)-5-[(4-methoxyphenyl)methyl]-2-pyridin-3-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 97401857
(3aR,6aR)-2-ethylsulfonyl-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127021762
(3aS,6aS)-2-(2-methylfuran-3-carbonyl)-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124810709
2-propylsulfonyl-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 134073311
(3aS,6aS)-5-(pyridin-3-ylmethyl)-2-(thiophene-3-carbonyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 124807733
(3aR,6aR)-2-cyclopropylsulfonyl-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127022570
2-(pyrazine-2-carbonyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131654297
2-(furan-3-ylmethyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131697594
2-[3-(difluoromethyl)-1-methylpyrazole-4-carbonyl]-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131679928
2-(2-methylbenzoyl)-5-(pyridin-3-ylmethyl)-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridin-4-one
CID 131679915

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(5-ethylpyrimidin-2-yl)-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The IUPAC name of (3aS,6aR)-2-(5-ethylpyrimidin-2-yl)-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one (CID 124835890) is (3aS,6aR)-2-(5-ethylpyrimidin-2-yl)-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one.
What is the SMILES notation for (3aS,6aR)-2-(5-ethylpyrimidin-2-yl)-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The canonical SMILES for (3aS,6aR)-2-(5-ethylpyrimidin-2-yl)-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is CCc1cnc(N2C[C@@H]3CN(Cc4cccnc4)C(=O)[C@@H]3C2)nc1.
What is the InChIKey of (3aS,6aR)-2-(5-ethylpyrimidin-2-yl)-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
The InChIKey is KHVOYKQJZFJORO-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H21N5O/c1-2-13-7-20-18(21-8-13)23-11-15-10-22(17(24)16(15)12-23)9-14-4-3-5-19-6-14/h3-8,15-16H,2,9-12H2,1H3/t15-,16+/m0/s1.
What are the key properties of (3aS,6aR)-2-(5-ethylpyrimidin-2-yl)-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one?
(3aS,6aR)-2-(5-ethylpyrimidin-2-yl)-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one has a molecular weight of 323.40 g/mol, XLogP of 1.53, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(5-ethylpyrimidin-2-yl)-5-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one is sourced from PubChem (CID 124835890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).