(1S,3aR,7aR)-5-benzyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine

C18H24N4O — CID 97474865

IUPAC(1S,3aR,7aR)-5-benzyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
SMILESCc1nc(C[C@@H]2OC[C@H]3CN(Cc4ccccc4)CC[C@H]32)n[nH]1
InChIInChI=1S/C18H24N4O/c1-13-19-18(21-20-13)9-17-16-7-8-22(11-15(16)12-23-17)10-14-5-3-2-4-6-14/h2-6,15-17H,7-12H2,1H3,(H,19,20,21)/t15-,16-,17+/m1/s1
InChIKeyNKRNSUWCKFISII-ZACQAIPSSA-N
MW312.42 g/mol
LogP2.19
Rot. Bonds4

About (1S,3aR,7aR)-5-benzyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine

(1S,3aR,7aR)-5-benzyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine (PubChem CID 97474865) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is (1S,3aR,7aR)-5-benzyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine.

Molecular Properties

Compound Name(1S,3aR,7aR)-5-benzyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
PubChem CID97474865
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name(1S,3aR,7aR)-5-benzyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine
SMILESCc1nc(C[C@@H]2OC[C@H]3CN(Cc4ccccc4)CC[C@H]32)n[nH]1
InChIInChI=1S/C18H24N4O/c1-13-19-18(21-20-13)9-17-16-7-8-22(11-15(16)12-23-17)10-14-5-3-2-4-6-14/h2-6,15-17H,7-12H2,1H3,(H,19,20,21)/t15-,16-,17+/m1/s1
InChIKeyNKRNSUWCKFISII-ZACQAIPSSA-N
XLogP2.19
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,3aR,7aR)-5-benzyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3aR,7aR)-5-benzyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine?
The IUPAC name of (1S,3aR,7aR)-5-benzyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine (CID 97474865) is (1S,3aR,7aR)-5-benzyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine.
What is the SMILES notation for (1S,3aR,7aR)-5-benzyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine?
The canonical SMILES for (1S,3aR,7aR)-5-benzyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine is Cc1nc(C[C@@H]2OC[C@H]3CN(Cc4ccccc4)CC[C@H]32)n[nH]1.
What is the InChIKey of (1S,3aR,7aR)-5-benzyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine?
The InChIKey is NKRNSUWCKFISII-ZACQAIPSSA-N. The full InChI is InChI=1S/C18H24N4O/c1-13-19-18(21-20-13)9-17-16-7-8-22(11-15(16)12-23-17)10-14-5-3-2-4-6-14/h2-6,15-17H,7-12H2,1H3,(H,19,20,21)/t15-,16-,17+/m1/s1.
What are the key properties of (1S,3aR,7aR)-5-benzyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine?
(1S,3aR,7aR)-5-benzyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine has a molecular weight of 312.42 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,7aR)-5-benzyl-1-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine is sourced from PubChem (CID 97474865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).