(4aS,5S,9bS)-7-methoxy-1-methyl-5-(4-methylphenyl)-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridine

C21H25NO — CID 24839458

IUPAC(4aS,5S,9bS)-7-methoxy-1-methyl-5-(4-methylphenyl)-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridine
SMILESCOc1ccc2c(c1)[C@H](c1ccc(C)cc1)[C@@H]1CCCN(C)[C@H]21
InChIInChI=1S/C21H25NO/c1-14-6-8-15(9-7-14)20-18-5-4-12-22(2)21(18)17-11-10-16(23-3)13-19(17)20/h6-11,13,18,20-21H,4-5,12H2,1-3H3/t18-,20+,21+/m0/s1
InChIKeyMOGWQMLFHYNUGV-CEWLAPEOSA-N
MW307.44 g/mol
LogP4.53
Rot. Bonds2

About (4aS,5S,9bS)-7-methoxy-1-methyl-5-(4-methylphenyl)-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridine

(4aS,5S,9bS)-7-methoxy-1-methyl-5-(4-methylphenyl)-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridine (PubChem CID 24839458) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is (4aS,5S,9bS)-7-methoxy-1-methyl-5-(4-methylphenyl)-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridine.

Molecular Properties

Compound Name(4aS,5S,9bS)-7-methoxy-1-methyl-5-(4-methylphenyl)-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridine
PubChem CID24839458
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC Name(4aS,5S,9bS)-7-methoxy-1-methyl-5-(4-methylphenyl)-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridine
SMILESCOc1ccc2c(c1)[C@H](c1ccc(C)cc1)[C@@H]1CCCN(C)[C@H]21
InChIInChI=1S/C21H25NO/c1-14-6-8-15(9-7-14)20-18-5-4-12-22(2)21(18)17-11-10-16(23-3)13-19(17)20/h6-11,13,18,20-21H,4-5,12H2,1-3H3/t18-,20+,21+/m0/s1
InChIKeyMOGWQMLFHYNUGV-CEWLAPEOSA-N
XLogP4.53
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,5S,9bS)-7-methoxy-1-methyl-5-(4-methylphenyl)-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridine?
The IUPAC name of (4aS,5S,9bS)-7-methoxy-1-methyl-5-(4-methylphenyl)-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridine (CID 24839458) is (4aS,5S,9bS)-7-methoxy-1-methyl-5-(4-methylphenyl)-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridine.
What is the SMILES notation for (4aS,5S,9bS)-7-methoxy-1-methyl-5-(4-methylphenyl)-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridine?
The canonical SMILES for (4aS,5S,9bS)-7-methoxy-1-methyl-5-(4-methylphenyl)-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridine is COc1ccc2c(c1)[C@H](c1ccc(C)cc1)[C@@H]1CCCN(C)[C@H]21.
What is the InChIKey of (4aS,5S,9bS)-7-methoxy-1-methyl-5-(4-methylphenyl)-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridine?
The InChIKey is MOGWQMLFHYNUGV-CEWLAPEOSA-N. The full InChI is InChI=1S/C21H25NO/c1-14-6-8-15(9-7-14)20-18-5-4-12-22(2)21(18)17-11-10-16(23-3)13-19(17)20/h6-11,13,18,20-21H,4-5,12H2,1-3H3/t18-,20+,21+/m0/s1.
What are the key properties of (4aS,5S,9bS)-7-methoxy-1-methyl-5-(4-methylphenyl)-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridine?
(4aS,5S,9bS)-7-methoxy-1-methyl-5-(4-methylphenyl)-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridine has a molecular weight of 307.44 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,9bS)-7-methoxy-1-methyl-5-(4-methylphenyl)-2,3,4,4a,5,9b-hexahydroindeno[1,2-b]pyridine is sourced from PubChem (CID 24839458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).