2-[(3aS,7S,7aR)-2-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N,N-dimethylacetamide

C16H24N4O2 — CID 134690213

IUPAC2-[(3aS,7S,7aR)-2-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N,N-dimethylacetamide
SMILESCc1ccc(N2C[C@H]3COC[C@@H](CC(=O)N(C)C)[C@H]3C2)nn1
InChIInChI=1S/C16H24N4O2/c1-11-4-5-15(18-17-11)20-7-13-10-22-9-12(14(13)8-20)6-16(21)19(2)3/h4-5,12-14H,6-10H2,1-3H3/t12-,13+,14-/m1/s1
InChIKeyKLSKJYLWYSZYNC-HZSPNIEDSA-N
MW304.39 g/mol
LogP0.96
Rot. Bonds3

About 2-[(3aS,7S,7aR)-2-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N,N-dimethylacetamide

2-[(3aS,7S,7aR)-2-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N,N-dimethylacetamide (PubChem CID 134690213) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is 2-[(3aS,7S,7aR)-2-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(3aS,7S,7aR)-2-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N,N-dimethylacetamide
PubChem CID134690213
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Name2-[(3aS,7S,7aR)-2-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N,N-dimethylacetamide
SMILESCc1ccc(N2C[C@H]3COC[C@@H](CC(=O)N(C)C)[C@H]3C2)nn1
InChIInChI=1S/C16H24N4O2/c1-11-4-5-15(18-17-11)20-7-13-10-22-9-12(14(13)8-20)6-16(21)19(2)3/h4-5,12-14H,6-10H2,1-3H3/t12-,13+,14-/m1/s1
InChIKeyKLSKJYLWYSZYNC-HZSPNIEDSA-N
XLogP0.96
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[(3aS,7S,7aR)-2-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N,N-dimethylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,7S,7aR)-2-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(3aS,7S,7aR)-2-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N,N-dimethylacetamide (CID 134690213) is 2-[(3aS,7S,7aR)-2-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(3aS,7S,7aR)-2-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(3aS,7S,7aR)-2-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N,N-dimethylacetamide is Cc1ccc(N2C[C@H]3COC[C@@H](CC(=O)N(C)C)[C@H]3C2)nn1.
What is the InChIKey of 2-[(3aS,7S,7aR)-2-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N,N-dimethylacetamide?
The InChIKey is KLSKJYLWYSZYNC-HZSPNIEDSA-N. The full InChI is InChI=1S/C16H24N4O2/c1-11-4-5-15(18-17-11)20-7-13-10-22-9-12(14(13)8-20)6-16(21)19(2)3/h4-5,12-14H,6-10H2,1-3H3/t12-,13+,14-/m1/s1.
What are the key properties of 2-[(3aS,7S,7aR)-2-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N,N-dimethylacetamide?
2-[(3aS,7S,7aR)-2-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N,N-dimethylacetamide has a molecular weight of 304.39 g/mol, XLogP of 0.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,7S,7aR)-2-(6-methylpyridazin-3-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 134690213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).