N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylfuran-3-carboxamide

C16H24N2O2 — CID 134695556

IUPACN-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylfuran-3-carboxamide
SMILESCN(C)C1C[C@@H]2CC(N(C)C(=O)c3ccoc3)C[C@@H]2C1
InChIInChI=1S/C16H24N2O2/c1-17(2)14-6-12-8-15(9-13(12)7-14)18(3)16(19)11-4-5-20-10-11/h4-5,10,12-15H,6-9H2,1-3H3/t12-,13+,14?,15?
InChIKeyGPBLXOIMIXTMFM-DGKWVBSXSA-N
MW276.38 g/mol
LogP2.47
Rot. Bonds3

About N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylfuran-3-carboxamide

N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylfuran-3-carboxamide (PubChem CID 134695556) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylfuran-3-carboxamide
PubChem CID134695556
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC NameN-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylfuran-3-carboxamide
SMILESCN(C)C1C[C@@H]2CC(N(C)C(=O)c3ccoc3)C[C@@H]2C1
InChIInChI=1S/C16H24N2O2/c1-17(2)14-6-12-8-15(9-13(12)7-14)18(3)16(19)11-4-5-20-10-11/h4-5,10,12-15H,6-9H2,1-3H3/t12-,13+,14?,15?
InChIKeyGPBLXOIMIXTMFM-DGKWVBSXSA-N
XLogP2.47
TPSA36.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylfuran-3-carboxamide?
The IUPAC name of N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylfuran-3-carboxamide (CID 134695556) is N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylfuran-3-carboxamide.
What is the SMILES notation for N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylfuran-3-carboxamide?
The canonical SMILES for N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylfuran-3-carboxamide is CN(C)C1C[C@@H]2CC(N(C)C(=O)c3ccoc3)C[C@@H]2C1.
What is the InChIKey of N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylfuran-3-carboxamide?
The InChIKey is GPBLXOIMIXTMFM-DGKWVBSXSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-17(2)14-6-12-8-15(9-13(12)7-14)18(3)16(19)11-4-5-20-10-11/h4-5,10,12-15H,6-9H2,1-3H3/t12-,13+,14?,15?.
What are the key properties of N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylfuran-3-carboxamide?
N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylfuran-3-carboxamide has a molecular weight of 276.38 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylfuran-3-carboxamide is sourced from PubChem (CID 134695556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).