1-[(1R,3aS,7aS)-5-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine

C16H26N2O2 — CID 97380284

IUPAC1-[(1R,3aS,7aS)-5-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine
SMILESCc1ccc(CN2CC[C@H]3[C@H](CO[C@H]3CN(C)C)C2)o1
InChIInChI=1S/C16H26N2O2/c1-12-4-5-14(20-12)9-18-7-6-15-13(8-18)11-19-16(15)10-17(2)3/h4-5,13,15-16H,6-11H2,1-3H3/t13-,15-,16-/m0/s1
InChIKeyXFNHQIQBYLBFQW-BPUTZDHNSA-N
MW278.40 g/mol
LogP1.99
Rot. Bonds4

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

1-[(1R,3aS,7aS)-5-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine (PubChem CID 97380284) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 1-[(1R,3aS,7aS)-5-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(1R,3aS,7aS)-5-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine
PubChem CID97380284
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name1-[(1R,3aS,7aS)-5-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine
SMILESCc1ccc(CN2CC[C@H]3[C@H](CO[C@H]3CN(C)C)C2)o1
InChIInChI=1S/C16H26N2O2/c1-12-4-5-14(20-12)9-18-7-6-15-13(8-18)11-19-16(15)10-17(2)3/h4-5,13,15-16H,6-11H2,1-3H3/t13-,15-,16-/m0/s1
InChIKeyXFNHQIQBYLBFQW-BPUTZDHNSA-N
XLogP1.99
TPSA28.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3aS,7aS)-5-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(1R,3aS,7aS)-5-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine (CID 97380284) is 1-[(1R,3aS,7aS)-5-[(5-methylfuran-2-yl)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-[(1R,3aS,7aS)-5-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(1R,3aS,7aS)-5-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine is Cc1ccc(CN2CC[C@H]3[C@H](CO[C@H]3CN(C)C)C2)o1.
What is the InChIKey of 1-[(1R,3aS,7aS)-5-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine?
The InChIKey is XFNHQIQBYLBFQW-BPUTZDHNSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-12-4-5-14(20-12)9-18-7-6-15-13(8-18)11-19-16(15)10-17(2)3/h4-5,13,15-16H,6-11H2,1-3H3/t13-,15-,16-/m0/s1.
What are the key properties of 1-[(1R,3aS,7aS)-5-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine?
1-[(1R,3aS,7aS)-5-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine has a molecular weight of 278.40 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3aS,7aS)-5-[(5-methylfuran-2-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 97380284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).