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

C17H19N5O2 — CID 124798079

IUPAC(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCOc1cc(N2CC[C@@H]3[C@@H]2CC(=O)N3Cc2cccnc2)ncn1
InChIInChI=1S/C17H19N5O2/c1-24-16-8-15(19-11-20-16)21-6-4-13-14(21)7-17(23)22(13)10-12-3-2-5-18-9-12/h2-3,5,8-9,11,13-14H,4,6-7,10H2,1H3/t13-,14+/m1/s1
InChIKeySSWKQTMCTCSBRT-KGLIPLIRSA-N
MW325.37 g/mol
LogP1.26
Rot. Bonds4

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

(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 124798079) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is (3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID124798079
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Name(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESCOc1cc(N2CC[C@@H]3[C@@H]2CC(=O)N3Cc2cccnc2)ncn1
InChIInChI=1S/C17H19N5O2/c1-24-16-8-15(19-11-20-16)21-6-4-13-14(21)7-17(23)22(13)10-12-3-2-5-18-9-12/h2-3,5,8-9,11,13-14H,4,6-7,10H2,1H3/t13-,14+/m1/s1
InChIKeySSWKQTMCTCSBRT-KGLIPLIRSA-N
XLogP1.26
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

(3aR,6aR)-4-(6-methoxypyrimidin-4-yl)-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 125188127
(3aS,6aS)-4-[(4-methylphenyl)methyl]-1-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685698
(2R,3R)-1-(6-methoxypyrimidin-4-yl)-2-(pyridin-3-ylmethyl)pyrrolidin-3-ol
CID 124796636
4-methoxy-6-[(2R,3R)-3-(2-methoxyethoxy)-2-(pyridin-3-ylmethyl)pyrrolidin-1-yl]pyrimidine
CID 124795341
(3aS,6aR)-1-(furan-3-ylmethyl)-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 124806692
(3aR,7aR)-1-[(4-methoxyphenyl)methyl]-4-(pyridin-3-ylmethyl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379309
(3aS,6aS)-4-benzyl-1-(4,6-dimethylpyrimidin-2-yl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685795
(3aS,6aS)-4-(pyridin-3-ylmethyl)-1-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methyl]-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 131685692
(3aS,6aR)-1-(3-fluorobenzoyl)-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97458743
(3aS,6aR)-4-[(2-methoxy-3-pyridinyl)methyl]-1-(pyridin-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 124789644
6-methoxy-N-[(3R)-1-(pyridin-3-ylmethyl)piperidin-3-yl]pyrimidin-4-amine
CID 95140355
4-methoxy-6-(4-pyridin-3-yloxypiperidin-1-yl)pyrimidine
CID 50962504

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 124798079) is (3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is COc1cc(N2CC[C@@H]3[C@@H]2CC(=O)N3Cc2cccnc2)ncn1.
What is the InChIKey of (3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is SSWKQTMCTCSBRT-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H19N5O2/c1-24-16-8-15(19-11-20-16)21-6-4-13-14(21)7-17(23)22(13)10-12-3-2-5-18-9-12/h2-3,5,8-9,11,13-14H,4,6-7,10H2,1H3/t13-,14+/m1/s1.
What are the key properties of (3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 325.37 g/mol, XLogP of 1.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1-(6-methoxypyrimidin-4-yl)-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 124798079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).