(4aS,5R,10bS)-9-butyl-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

C22H33NO — CID 71655351

IUPAC(4aS,5R,10bS)-9-butyl-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCCCCc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CCCCC1)N2
InChIInChI=1S/C22H33NO/c1-2-3-8-16-12-13-20-19(15-16)22-18(11-7-14-24-22)21(23-20)17-9-5-4-6-10-17/h12-13,15,17-18,21-23H,2-11,14H2,1H3/t18-,21+,22-/m0/s1
InChIKeyGXKAWSAMYCHECJ-BWAGFHJFSA-N
MW327.51 g/mol
LogP5.87
Rot. Bonds4

About (4aS,5R,10bS)-9-butyl-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

(4aS,5R,10bS)-9-butyl-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 71655351) has the molecular formula C22H33NO and a molecular weight of 327.51 g/mol. Its IUPAC name is (4aS,5R,10bS)-9-butyl-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aS,5R,10bS)-9-butyl-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID71655351
Molecular FormulaC22H33NO
Molecular Weight327.51 g/mol
Exact Mass327.26
IUPAC Name(4aS,5R,10bS)-9-butyl-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCCCCc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CCCCC1)N2
InChIInChI=1S/C22H33NO/c1-2-3-8-16-12-13-20-19(15-16)22-18(11-7-14-24-22)21(23-20)17-9-5-4-6-10-17/h12-13,15,17-18,21-23H,2-11,14H2,1H3/t18-,21+,22-/m0/s1
InChIKeyGXKAWSAMYCHECJ-BWAGFHJFSA-N
XLogP5.87
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.51
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4aS,5R,10bS)-9-butyl-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aS,5R,10bS)-9-butyl-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 71655351) is (4aS,5R,10bS)-9-butyl-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aS,5R,10bS)-9-butyl-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aS,5R,10bS)-9-butyl-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is CCCCc1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](C1CCCCC1)N2.
What is the InChIKey of (4aS,5R,10bS)-9-butyl-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is GXKAWSAMYCHECJ-BWAGFHJFSA-N. The full InChI is InChI=1S/C22H33NO/c1-2-3-8-16-12-13-20-19(15-16)22-18(11-7-14-24-22)21(23-20)17-9-5-4-6-10-17/h12-13,15,17-18,21-23H,2-11,14H2,1H3/t18-,21+,22-/m0/s1.
What are the key properties of (4aS,5R,10bS)-9-butyl-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aS,5R,10bS)-9-butyl-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 327.51 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,10bS)-9-butyl-5-cyclohexyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 71655351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).