(2R,3aS,7aR)-5-(furan-3-ylmethyl)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine

C18H27N5O — CID 133136997

IUPAC(2R,3aS,7aR)-5-(furan-3-ylmethyl)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
SMILESCC(C)N1[C@@H](Cn2cncn2)C[C@H]2CN(Cc3ccoc3)CC[C@H]21
InChIInChI=1S/C18H27N5O/c1-14(2)23-17(10-22-13-19-12-20-22)7-16-9-21(5-3-18(16)23)8-15-4-6-24-11-15/h4,6,11-14,16-18H,3,5,7-10H2,1-2H3/t16-,17+,18+/m0/s1
InChIKeyJFGLDBLNHOUEDB-RCCFBDPRSA-N
MW329.45 g/mol
LogP2.24
Rot. Bonds5

About (2R,3aS,7aR)-5-(furan-3-ylmethyl)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine

(2R,3aS,7aR)-5-(furan-3-ylmethyl)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine (PubChem CID 133136997) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is (2R,3aS,7aR)-5-(furan-3-ylmethyl)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name(2R,3aS,7aR)-5-(furan-3-ylmethyl)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
PubChem CID133136997
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name(2R,3aS,7aR)-5-(furan-3-ylmethyl)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine
SMILESCC(C)N1[C@@H](Cn2cncn2)C[C@H]2CN(Cc3ccoc3)CC[C@H]21
InChIInChI=1S/C18H27N5O/c1-14(2)23-17(10-22-13-19-12-20-22)7-16-9-21(5-3-18(16)23)8-15-4-6-24-11-15/h4,6,11-14,16-18H,3,5,7-10H2,1-2H3/t16-,17+,18+/m0/s1
InChIKeyJFGLDBLNHOUEDB-RCCFBDPRSA-N
XLogP2.24
TPSA50.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (2R,3aS,7aR)-5-(furan-3-ylmethyl)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3aS,7aR)-5-(furan-3-ylmethyl)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
The IUPAC name of (2R,3aS,7aR)-5-(furan-3-ylmethyl)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine (CID 133136997) is (2R,3aS,7aR)-5-(furan-3-ylmethyl)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine.
What is the SMILES notation for (2R,3aS,7aR)-5-(furan-3-ylmethyl)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
The canonical SMILES for (2R,3aS,7aR)-5-(furan-3-ylmethyl)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine is CC(C)N1[C@@H](Cn2cncn2)C[C@H]2CN(Cc3ccoc3)CC[C@H]21.
What is the InChIKey of (2R,3aS,7aR)-5-(furan-3-ylmethyl)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
The InChIKey is JFGLDBLNHOUEDB-RCCFBDPRSA-N. The full InChI is InChI=1S/C18H27N5O/c1-14(2)23-17(10-22-13-19-12-20-22)7-16-9-21(5-3-18(16)23)8-15-4-6-24-11-15/h4,6,11-14,16-18H,3,5,7-10H2,1-2H3/t16-,17+,18+/m0/s1.
What are the key properties of (2R,3aS,7aR)-5-(furan-3-ylmethyl)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine?
(2R,3aS,7aR)-5-(furan-3-ylmethyl)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine has a molecular weight of 329.45 g/mol, XLogP of 2.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,7aR)-5-(furan-3-ylmethyl)-1-propan-2-yl-2-(1,2,4-triazol-1-ylmethyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine is sourced from PubChem (CID 133136997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).