1-[(1S,3aR,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine

C17H27N3O — CID 97461771

IUPAC1-[(1S,3aR,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine
SMILESCc1cccc(CN2CC[C@@H]3[C@@H](CO[C@@H]3CN(C)C)C2)n1
InChIInChI=1S/C17H27N3O/c1-13-5-4-6-15(18-13)10-20-8-7-16-14(9-20)12-21-17(16)11-19(2)3/h4-6,14,16-17H,7-12H2,1-3H3/t14-,16-,17-/m1/s1
InChIKeyNESUYBNHTHSYPB-DJIMGWMZSA-N
MW289.42 g/mol
LogP1.79
Rot. Bonds4

About 1-[(1S,3aR,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine

1-[(1S,3aR,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine (PubChem CID 97461771) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-[(1S,3aR,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(1S,3aR,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine
PubChem CID97461771
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name1-[(1S,3aR,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine
SMILESCc1cccc(CN2CC[C@@H]3[C@@H](CO[C@@H]3CN(C)C)C2)n1
InChIInChI=1S/C17H27N3O/c1-13-5-4-6-15(18-13)10-20-8-7-16-14(9-20)12-21-17(16)11-19(2)3/h4-6,14,16-17H,7-12H2,1-3H3/t14-,16-,17-/m1/s1
InChIKeyNESUYBNHTHSYPB-DJIMGWMZSA-N
XLogP1.79
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(1S,3aR,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3aR,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(1S,3aR,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine (CID 97461771) is 1-[(1S,3aR,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(1S,3aR,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(1S,3aR,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine is Cc1cccc(CN2CC[C@@H]3[C@@H](CO[C@@H]3CN(C)C)C2)n1.
What is the InChIKey of 1-[(1S,3aR,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine?
The InChIKey is NESUYBNHTHSYPB-DJIMGWMZSA-N. The full InChI is InChI=1S/C17H27N3O/c1-13-5-4-6-15(18-13)10-20-8-7-16-14(9-20)12-21-17(16)11-19(2)3/h4-6,14,16-17H,7-12H2,1-3H3/t14-,16-,17-/m1/s1.
What are the key properties of 1-[(1S,3aR,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine?
1-[(1S,3aR,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine has a molecular weight of 289.42 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3aR,7aR)-5-[(6-methyl-2-pyridinyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 97461771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).