[3a-[(dimethylamino)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone

C16H25N5O2 — CID 137336977

IUPAC[3a-[(dimethylamino)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone
SMILESCN(C)CC12CNCC1CN(C(=O)c1n[nH]c3c1COCC3)C2
InChIInChI=1S/C16H25N5O2/c1-20(2)9-16-8-17-5-11(16)6-21(10-16)15(22)14-12-7-23-4-3-13(12)18-19-14/h11,17H,3-10H2,1-2H3,(H,18,19)
InChIKeyGMWRIUCAHVOQEP-UHFFFAOYSA-N
MW319.41 g/mol
LogP-0.29
Rot. Bonds3

About [3a-[(dimethylamino)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone

[3a-[(dimethylamino)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone (PubChem CID 137336977) has the molecular formula C16H25N5O2 and a molecular weight of 319.41 g/mol. Its IUPAC name is [3a-[(dimethylamino)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3a-[(dimethylamino)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone
PubChem CID137336977
Molecular FormulaC16H25N5O2
Molecular Weight319.41 g/mol
Exact Mass319.20
IUPAC Name[3a-[(dimethylamino)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone
SMILESCN(C)CC12CNCC1CN(C(=O)c1n[nH]c3c1COCC3)C2
InChIInChI=1S/C16H25N5O2/c1-20(2)9-16-8-17-5-11(16)6-21(10-16)15(22)14-12-7-23-4-3-13(12)18-19-14/h11,17H,3-10H2,1-2H3,(H,18,19)
InChIKeyGMWRIUCAHVOQEP-UHFFFAOYSA-N
XLogP-0.29
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 5-0.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3a-[(dimethylamino)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone?
The IUPAC name of [3a-[(dimethylamino)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone (CID 137336977) is [3a-[(dimethylamino)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone.
What is the SMILES notation for [3a-[(dimethylamino)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone?
The canonical SMILES for [3a-[(dimethylamino)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone is CN(C)CC12CNCC1CN(C(=O)c1n[nH]c3c1COCC3)C2.
What is the InChIKey of [3a-[(dimethylamino)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone?
The InChIKey is GMWRIUCAHVOQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O2/c1-20(2)9-16-8-17-5-11(16)6-21(10-16)15(22)14-12-7-23-4-3-13(12)18-19-14/h11,17H,3-10H2,1-2H3,(H,18,19).
What are the key properties of [3a-[(dimethylamino)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone?
[3a-[(dimethylamino)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone has a molecular weight of 319.41 g/mol, XLogP of -0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3a-[(dimethylamino)methyl]-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl)methanone is sourced from PubChem (CID 137336977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).