(3aR,6aR)-N-[(3-ethylimidazol-4-yl)methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

C17H23N7O — CID 50972948

IUPAC(3aR,6aR)-N-[(3-ethylimidazol-4-yl)methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
SMILESCCn1cncc1CNC(=O)[C@@]12CNC[C@@H]1CN(c1ncccn1)C2
InChIInChI=1S/C17H23N7O/c1-2-23-12-19-7-14(23)8-22-15(25)17-10-18-6-13(17)9-24(11-17)16-20-4-3-5-21-16/h3-5,7,12-13,18H,2,6,8-11H2,1H3,(H,22,25)/t13-,17-/m1/s1
InChIKeyQKGIXMYUAHLXRK-CXAGYDPISA-N
MW341.42 g/mol
LogP0.04
Rot. Bonds5

About (3aR,6aR)-N-[(3-ethylimidazol-4-yl)methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

(3aR,6aR)-N-[(3-ethylimidazol-4-yl)methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide (PubChem CID 50972948) has the molecular formula C17H23N7O and a molecular weight of 341.42 g/mol. Its IUPAC name is (3aR,6aR)-N-[(3-ethylimidazol-4-yl)methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide.

Molecular Properties

Compound Name(3aR,6aR)-N-[(3-ethylimidazol-4-yl)methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
PubChem CID50972948
Molecular FormulaC17H23N7O
Molecular Weight341.42 g/mol
Exact Mass341.20
IUPAC Name(3aR,6aR)-N-[(3-ethylimidazol-4-yl)methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
SMILESCCn1cncc1CNC(=O)[C@@]12CNC[C@@H]1CN(c1ncccn1)C2
InChIInChI=1S/C17H23N7O/c1-2-23-12-19-7-14(23)8-22-15(25)17-10-18-6-13(17)9-24(11-17)16-20-4-3-5-21-16/h3-5,7,12-13,18H,2,6,8-11H2,1H3,(H,22,25)/t13-,17-/m1/s1
InChIKeyQKGIXMYUAHLXRK-CXAGYDPISA-N
XLogP0.04
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3aR,6aR)-N-[(3-ethylimidazol-4-yl)methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-N-[(3-ethylimidazol-4-yl)methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The IUPAC name of (3aR,6aR)-N-[(3-ethylimidazol-4-yl)methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide (CID 50972948) is (3aR,6aR)-N-[(3-ethylimidazol-4-yl)methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide.
What is the SMILES notation for (3aR,6aR)-N-[(3-ethylimidazol-4-yl)methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The canonical SMILES for (3aR,6aR)-N-[(3-ethylimidazol-4-yl)methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide is CCn1cncc1CNC(=O)[C@@]12CNC[C@@H]1CN(c1ncccn1)C2.
What is the InChIKey of (3aR,6aR)-N-[(3-ethylimidazol-4-yl)methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
The InChIKey is QKGIXMYUAHLXRK-CXAGYDPISA-N. The full InChI is InChI=1S/C17H23N7O/c1-2-23-12-19-7-14(23)8-22-15(25)17-10-18-6-13(17)9-24(11-17)16-20-4-3-5-21-16/h3-5,7,12-13,18H,2,6,8-11H2,1H3,(H,22,25)/t13-,17-/m1/s1.
What are the key properties of (3aR,6aR)-N-[(3-ethylimidazol-4-yl)methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide?
(3aR,6aR)-N-[(3-ethylimidazol-4-yl)methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide has a molecular weight of 341.42 g/mol, XLogP of 0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-N-[(3-ethylimidazol-4-yl)methyl]-5-pyrimidin-2-yl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a-carboxamide is sourced from PubChem (CID 50972948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).