(4aR,5S,10bR)-5-cyclohexyl-9-pentyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

C23H35NO — CID 71655415

IUPAC(4aR,5S,10bR)-5-cyclohexyl-9-pentyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCCCCCc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@H](C1CCCCC1)N2
InChIInChI=1S/C23H35NO/c1-2-3-5-9-17-13-14-21-20(16-17)23-19(12-8-15-25-23)22(24-21)18-10-6-4-7-11-18/h13-14,16,18-19,22-24H,2-12,15H2,1H3/t19-,22+,23-/m1/s1
InChIKeyZNNNHMQVUHNXQO-WTIAFYNJSA-N
MW341.54 g/mol
LogP6.26
Rot. Bonds5

About (4aR,5S,10bR)-5-cyclohexyl-9-pentyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

(4aR,5S,10bR)-5-cyclohexyl-9-pentyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 71655415) has the molecular formula C23H35NO and a molecular weight of 341.54 g/mol. Its IUPAC name is (4aR,5S,10bR)-5-cyclohexyl-9-pentyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aR,5S,10bR)-5-cyclohexyl-9-pentyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID71655415
Molecular FormulaC23H35NO
Molecular Weight341.54 g/mol
Exact Mass341.27
IUPAC Name(4aR,5S,10bR)-5-cyclohexyl-9-pentyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCCCCCc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@H](C1CCCCC1)N2
InChIInChI=1S/C23H35NO/c1-2-3-5-9-17-13-14-21-20(16-17)23-19(12-8-15-25-23)22(24-21)18-10-6-4-7-11-18/h13-14,16,18-19,22-24H,2-12,15H2,1H3/t19-,22+,23-/m1/s1
InChIKeyZNNNHMQVUHNXQO-WTIAFYNJSA-N
XLogP6.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.54
LogP ≤ 56.26
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,10bR)-5-cyclohexyl-9-pentyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aR,5S,10bR)-5-cyclohexyl-9-pentyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 71655415) is (4aR,5S,10bR)-5-cyclohexyl-9-pentyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aR,5S,10bR)-5-cyclohexyl-9-pentyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aR,5S,10bR)-5-cyclohexyl-9-pentyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is CCCCCc1ccc2c(c1)[C@@H]1OCCC[C@@H]1[C@H](C1CCCCC1)N2.
What is the InChIKey of (4aR,5S,10bR)-5-cyclohexyl-9-pentyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is ZNNNHMQVUHNXQO-WTIAFYNJSA-N. The full InChI is InChI=1S/C23H35NO/c1-2-3-5-9-17-13-14-21-20(16-17)23-19(12-8-15-25-23)22(24-21)18-10-6-4-7-11-18/h13-14,16,18-19,22-24H,2-12,15H2,1H3/t19-,22+,23-/m1/s1.
What are the key properties of (4aR,5S,10bR)-5-cyclohexyl-9-pentyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aR,5S,10bR)-5-cyclohexyl-9-pentyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 341.54 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,10bR)-5-cyclohexyl-9-pentyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 71655415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).