(3aS,6aR)-2-[(2-methoxy-3-pyridinyl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C17H21N5O — CID 97457922

IUPAC(3aS,6aR)-2-[(2-methoxy-3-pyridinyl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCOc1ncccc1CN1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1
InChIInChI=1S/C17H21N5O/c1-23-16-13(4-2-5-18-16)8-21-9-14-11-22(12-15(14)10-21)17-19-6-3-7-20-17/h2-7,14-15H,8-12H2,1H3/t14-,15+
InChIKeyIPWHNNDKBYEOPR-GASCZTMLSA-N
MW311.39 g/mol
LogP1.45
Rot. Bonds4

About (3aS,6aR)-2-[(2-methoxy-3-pyridinyl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

(3aS,6aR)-2-[(2-methoxy-3-pyridinyl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 97457922) has the molecular formula C17H21N5O and a molecular weight of 311.39 g/mol. Its IUPAC name is (3aS,6aR)-2-[(2-methoxy-3-pyridinyl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-2-[(2-methoxy-3-pyridinyl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID97457922
Molecular FormulaC17H21N5O
Molecular Weight311.39 g/mol
Exact Mass311.17
IUPAC Name(3aS,6aR)-2-[(2-methoxy-3-pyridinyl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCOc1ncccc1CN1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1
InChIInChI=1S/C17H21N5O/c1-23-16-13(4-2-5-18-16)8-21-9-14-11-22(12-15(14)10-21)17-19-6-3-7-20-17/h2-7,14-15H,8-12H2,1H3/t14-,15+
InChIKeyIPWHNNDKBYEOPR-GASCZTMLSA-N
XLogP1.45
TPSA54.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,6aR)-2-[(2-methoxy-3-pyridinyl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3aR,6aS)-2-[(2-methoxy-3-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-thiophen-2-ylmethanone
CID 97453141
1-[(2-methoxy-3-pyridinyl)methyl]piperazine
CID 22032016
1-[(2-methoxy-3-pyridinyl)methyl]-3-methylpiperidin-4-ol
CID 114502539
(2R,3aR,7aS)-5-[(2-methoxy-3-pyridinyl)methyl]-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridine
CID 124831403
3-[[4-(bromomethyl)piperidin-1-yl]methyl]-2-methoxypyridine
CID 80676486
1-[(2-methoxy-3-pyridinyl)methyl]piperidine-4-carbaldehyde
CID 22678407
1-[1-[(2-methoxy-3-pyridinyl)methyl]pyrrolidin-3-yl]ethanamine
CID 103976273
3-[[3-(2-chloroethyl)pyrrolidin-1-yl]methyl]-2-methoxypyridine
CID 114800698
3-[[4-(2-chloroethoxy)piperidin-1-yl]methyl]-2-methoxypyridine
CID 82701884
N-[(2-methoxy-3-pyridinyl)methyl]cyclopropanamine
CID 62292464
(3aS,6aR)-2-[(1-methylimidazol-2-yl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 97457917
(3aR,6aR)-5-pyrimidin-2-yl-2-(thiophen-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 97377083

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(2-methoxy-3-pyridinyl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aR)-2-[(2-methoxy-3-pyridinyl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 97457922) is (3aS,6aR)-2-[(2-methoxy-3-pyridinyl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aR)-2-[(2-methoxy-3-pyridinyl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aR)-2-[(2-methoxy-3-pyridinyl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is COc1ncccc1CN1C[C@@H]2CN(c3ncccn3)C[C@@H]2C1.
What is the InChIKey of (3aS,6aR)-2-[(2-methoxy-3-pyridinyl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is IPWHNNDKBYEOPR-GASCZTMLSA-N. The full InChI is InChI=1S/C17H21N5O/c1-23-16-13(4-2-5-18-16)8-21-9-14-11-22(12-15(14)10-21)17-19-6-3-7-20-17/h2-7,14-15H,8-12H2,1H3/t14-,15+.
What are the key properties of (3aS,6aR)-2-[(2-methoxy-3-pyridinyl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aS,6aR)-2-[(2-methoxy-3-pyridinyl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 311.39 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(2-methoxy-3-pyridinyl)methyl]-5-pyrimidin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 97457922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).