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

C14H24N4O3S — CID 97359979

IUPAC1-[(1R,3aS,7aS)-5-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine
SMILESCN(C)C[C@@H]1OC[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)CC[C@@H]21
InChIInChI=1S/C14H24N4O3S/c1-16(2)7-13-12-4-5-18(6-11(12)9-21-13)22(19,20)14-8-17(3)10-15-14/h8,10-13H,4-7,9H2,1-3H3/t11-,12-,13-/m0/s1
InChIKeyBWVMAVFDRIJQSS-AVGNSLFASA-N
MW328.44 g/mol
LogP0.01
Rot. Bonds4

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

1-[(1R,3aS,7aS)-5-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine (PubChem CID 97359979) has the molecular formula C14H24N4O3S and a molecular weight of 328.44 g/mol. Its IUPAC name is 1-[(1R,3aS,7aS)-5-(1-methylimidazol-4-yl)sulfonyl-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-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine
PubChem CID97359979
Molecular FormulaC14H24N4O3S
Molecular Weight328.44 g/mol
Exact Mass328.16
IUPAC Name1-[(1R,3aS,7aS)-5-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine
SMILESCN(C)C[C@@H]1OC[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)CC[C@@H]21
InChIInChI=1S/C14H24N4O3S/c1-16(2)7-13-12-4-5-18(6-11(12)9-21-13)22(19,20)14-8-17(3)10-15-14/h8,10-13H,4-7,9H2,1-3H3/t11-,12-,13-/m0/s1
InChIKeyBWVMAVFDRIJQSS-AVGNSLFASA-N
XLogP0.01
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(1R,3aS,7aS)-5-(1-methylimidazol-4-yl)sulfonyl-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-[(1R,3aS,7aS)-5-(1-methylimidazol-4-yl)sulfonyl-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-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine (CID 97359979) is 1-[(1R,3aS,7aS)-5-(1-methylimidazol-4-yl)sulfonyl-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-(1-methylimidazol-4-yl)sulfonyl-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-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine is CN(C)C[C@@H]1OC[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)CC[C@@H]21.
What is the InChIKey of 1-[(1R,3aS,7aS)-5-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine?
The InChIKey is BWVMAVFDRIJQSS-AVGNSLFASA-N. The full InChI is InChI=1S/C14H24N4O3S/c1-16(2)7-13-12-4-5-18(6-11(12)9-21-13)22(19,20)14-8-17(3)10-15-14/h8,10-13H,4-7,9H2,1-3H3/t11-,12-,13-/m0/s1.
What are the key properties of 1-[(1R,3aS,7aS)-5-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine?
1-[(1R,3aS,7aS)-5-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine has a molecular weight of 328.44 g/mol, XLogP of 0.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3aS,7aS)-5-(1-methylimidazol-4-yl)sulfonyl-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 97359979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).