(4aS,9aR)-2-benzyl-5-methoxy-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridine

C20H23NO — CID 14975313

IUPAC(4aS,9aR)-2-benzyl-5-methoxy-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridine
SMILESCOc1cccc2c1[C@H]1CCN(Cc3ccccc3)C[C@@H]1C2
InChIInChI=1S/C20H23NO/c1-22-19-9-5-8-16-12-17-14-21(11-10-18(17)20(16)19)13-15-6-3-2-4-7-15/h2-9,17-18H,10-14H2,1H3/t17-,18-/m0/s1
InChIKeyKXYSZXCAUCZVKZ-ROUUACIJSA-N
MW293.41 g/mol
LogP3.86
Rot. Bonds3

About (4aS,9aR)-2-benzyl-5-methoxy-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridine

(4aS,9aR)-2-benzyl-5-methoxy-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridine (PubChem CID 14975313) has the molecular formula C20H23NO and a molecular weight of 293.41 g/mol. Its IUPAC name is (4aS,9aR)-2-benzyl-5-methoxy-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridine.

Molecular Properties

Compound Name(4aS,9aR)-2-benzyl-5-methoxy-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridine
PubChem CID14975313
Molecular FormulaC20H23NO
Molecular Weight293.41 g/mol
Exact Mass293.18
IUPAC Name(4aS,9aR)-2-benzyl-5-methoxy-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridine
SMILESCOc1cccc2c1[C@H]1CCN(Cc3ccccc3)C[C@@H]1C2
InChIInChI=1S/C20H23NO/c1-22-19-9-5-8-16-12-17-14-21(11-10-18(17)20(16)19)13-15-6-3-2-4-7-15/h2-9,17-18H,10-14H2,1H3/t17-,18-/m0/s1
InChIKeyKXYSZXCAUCZVKZ-ROUUACIJSA-N
XLogP3.86
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aS,9aR)-2-benzyl-5-methoxy-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,9aR)-2-benzyl-5-methoxy-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridine?
The IUPAC name of (4aS,9aR)-2-benzyl-5-methoxy-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridine (CID 14975313) is (4aS,9aR)-2-benzyl-5-methoxy-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridine.
What is the SMILES notation for (4aS,9aR)-2-benzyl-5-methoxy-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridine?
The canonical SMILES for (4aS,9aR)-2-benzyl-5-methoxy-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridine is COc1cccc2c1[C@H]1CCN(Cc3ccccc3)C[C@@H]1C2.
What is the InChIKey of (4aS,9aR)-2-benzyl-5-methoxy-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridine?
The InChIKey is KXYSZXCAUCZVKZ-ROUUACIJSA-N. The full InChI is InChI=1S/C20H23NO/c1-22-19-9-5-8-16-12-17-14-21(11-10-18(17)20(16)19)13-15-6-3-2-4-7-15/h2-9,17-18H,10-14H2,1H3/t17-,18-/m0/s1.
What are the key properties of (4aS,9aR)-2-benzyl-5-methoxy-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridine?
(4aS,9aR)-2-benzyl-5-methoxy-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridine has a molecular weight of 293.41 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9aR)-2-benzyl-5-methoxy-1,3,4,4a,9,9a-hexahydroindeno[2,1-c]pyridine is sourced from PubChem (CID 14975313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).