(3aS,6aR)-N-(1-benzyltriazol-4-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxamide

C17H20N4O2 — CID 139021622

IUPAC(3aS,6aR)-N-(1-benzyltriazol-4-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxamide
SMILESO=C(Nc1cn(Cc2ccccc2)nn1)[C@]12CCC[C@H]1OCC2
InChIInChI=1S/C17H20N4O2/c22-16(17-8-4-7-14(17)23-10-9-17)18-15-12-21(20-19-15)11-13-5-2-1-3-6-13/h1-3,5-6,12,14H,4,7-11H2,(H,18,22)/t14-,17+/m1/s1
InChIKeyVXAUAFYBMMGVBE-PBHICJAKSA-N
MW312.37 g/mol
LogP2.22
Rot. Bonds4

About (3aS,6aR)-N-(1-benzyltriazol-4-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxamide

(3aS,6aR)-N-(1-benzyltriazol-4-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxamide (PubChem CID 139021622) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is (3aS,6aR)-N-(1-benzyltriazol-4-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxamide.

Molecular Properties

Compound Name(3aS,6aR)-N-(1-benzyltriazol-4-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxamide
PubChem CID139021622
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name(3aS,6aR)-N-(1-benzyltriazol-4-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxamide
SMILESO=C(Nc1cn(Cc2ccccc2)nn1)[C@]12CCC[C@H]1OCC2
InChIInChI=1S/C17H20N4O2/c22-16(17-8-4-7-14(17)23-10-9-17)18-15-12-21(20-19-15)11-13-5-2-1-3-6-13/h1-3,5-6,12,14H,4,7-11H2,(H,18,22)/t14-,17+/m1/s1
InChIKeyVXAUAFYBMMGVBE-PBHICJAKSA-N
XLogP2.22
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-N-(1-benzyltriazol-4-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxamide?
The IUPAC name of (3aS,6aR)-N-(1-benzyltriazol-4-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxamide (CID 139021622) is (3aS,6aR)-N-(1-benzyltriazol-4-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxamide.
What is the SMILES notation for (3aS,6aR)-N-(1-benzyltriazol-4-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxamide?
The canonical SMILES for (3aS,6aR)-N-(1-benzyltriazol-4-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxamide is O=C(Nc1cn(Cc2ccccc2)nn1)[C@]12CCC[C@H]1OCC2.
What is the InChIKey of (3aS,6aR)-N-(1-benzyltriazol-4-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxamide?
The InChIKey is VXAUAFYBMMGVBE-PBHICJAKSA-N. The full InChI is InChI=1S/C17H20N4O2/c22-16(17-8-4-7-14(17)23-10-9-17)18-15-12-21(20-19-15)11-13-5-2-1-3-6-13/h1-3,5-6,12,14H,4,7-11H2,(H,18,22)/t14-,17+/m1/s1.
What are the key properties of (3aS,6aR)-N-(1-benzyltriazol-4-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxamide?
(3aS,6aR)-N-(1-benzyltriazol-4-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxamide has a molecular weight of 312.37 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-N-(1-benzyltriazol-4-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carboxamide is sourced from PubChem (CID 139021622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).