(4aR,5S,9bR)-5-(4-butoxyphenyl)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine

C22H27NO — CID 12885663

IUPAC(4aR,5S,9bR)-5-(4-butoxyphenyl)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine
SMILESCCCCOc1ccc([C@H]2c3ccccc3[C@@H]3NCCC[C@H]23)cc1
InChIInChI=1S/C22H27NO/c1-2-3-15-24-17-12-10-16(11-13-17)21-18-7-4-5-8-19(18)22-20(21)9-6-14-23-22/h4-5,7-8,10-13,20-23H,2-3,6,9,14-15H2,1H3/t20-,21+,22+/m1/s1
InChIKeyFKVJZEWHJURNAD-FSSWDIPSSA-N
MW321.46 g/mol
LogP5.05
Rot. Bonds5

About (4aR,5S,9bR)-5-(4-butoxyphenyl)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine

(4aR,5S,9bR)-5-(4-butoxyphenyl)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine (PubChem CID 12885663) has the molecular formula C22H27NO and a molecular weight of 321.46 g/mol. Its IUPAC name is (4aR,5S,9bR)-5-(4-butoxyphenyl)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine.

Molecular Properties

Compound Name(4aR,5S,9bR)-5-(4-butoxyphenyl)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine
PubChem CID12885663
Molecular FormulaC22H27NO
Molecular Weight321.46 g/mol
Exact Mass321.21
IUPAC Name(4aR,5S,9bR)-5-(4-butoxyphenyl)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine
SMILESCCCCOc1ccc([C@H]2c3ccccc3[C@@H]3NCCC[C@H]23)cc1
InChIInChI=1S/C22H27NO/c1-2-3-15-24-17-12-10-16(11-13-17)21-18-7-4-5-8-19(18)22-20(21)9-6-14-23-22/h4-5,7-8,10-13,20-23H,2-3,6,9,14-15H2,1H3/t20-,21+,22+/m1/s1
InChIKeyFKVJZEWHJURNAD-FSSWDIPSSA-N
XLogP5.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.46
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aR,5S,9bR)-5-(4-butoxyphenyl)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine?
The IUPAC name of (4aR,5S,9bR)-5-(4-butoxyphenyl)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine (CID 12885663) is (4aR,5S,9bR)-5-(4-butoxyphenyl)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine.
What is the SMILES notation for (4aR,5S,9bR)-5-(4-butoxyphenyl)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine?
The canonical SMILES for (4aR,5S,9bR)-5-(4-butoxyphenyl)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine is CCCCOc1ccc([C@H]2c3ccccc3[C@@H]3NCCC[C@H]23)cc1.
What is the InChIKey of (4aR,5S,9bR)-5-(4-butoxyphenyl)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine?
The InChIKey is FKVJZEWHJURNAD-FSSWDIPSSA-N. The full InChI is InChI=1S/C22H27NO/c1-2-3-15-24-17-12-10-16(11-13-17)21-18-7-4-5-8-19(18)22-20(21)9-6-14-23-22/h4-5,7-8,10-13,20-23H,2-3,6,9,14-15H2,1H3/t20-,21+,22+/m1/s1.
What are the key properties of (4aR,5S,9bR)-5-(4-butoxyphenyl)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine?
(4aR,5S,9bR)-5-(4-butoxyphenyl)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine has a molecular weight of 321.46 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,9bR)-5-(4-butoxyphenyl)-2,3,4,4a,5,9b-hexahydro-1H-indeno[1,2-b]pyridine is sourced from PubChem (CID 12885663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).