(3aS,4S,9bS)-4-cyclohexyl-8-pentyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline

C22H33NO — CID 71655613

IUPAC(3aS,4S,9bS)-4-cyclohexyl-8-pentyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
SMILESCCCCCc1ccc2c(c1)[C@H]1OCC[C@H]1[C@H](C1CCCCC1)N2
InChIInChI=1S/C22H33NO/c1-2-3-5-8-16-11-12-20-19(15-16)22-18(13-14-24-22)21(23-20)17-9-6-4-7-10-17/h11-12,15,17-18,21-23H,2-10,13-14H2,1H3/t18-,21-,22-/m0/s1
InChIKeyPLOUXGVSNIUAMA-NYVOZVTQSA-N
MW327.51 g/mol
LogP5.87
Rot. Bonds5

About (3aS,4S,9bS)-4-cyclohexyl-8-pentyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline

(3aS,4S,9bS)-4-cyclohexyl-8-pentyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline (PubChem CID 71655613) has the molecular formula C22H33NO and a molecular weight of 327.51 g/mol. Its IUPAC name is (3aS,4S,9bS)-4-cyclohexyl-8-pentyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline.

Molecular Properties

Compound Name(3aS,4S,9bS)-4-cyclohexyl-8-pentyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
PubChem CID71655613
Molecular FormulaC22H33NO
Molecular Weight327.51 g/mol
Exact Mass327.26
IUPAC Name(3aS,4S,9bS)-4-cyclohexyl-8-pentyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
SMILESCCCCCc1ccc2c(c1)[C@H]1OCC[C@H]1[C@H](C1CCCCC1)N2
InChIInChI=1S/C22H33NO/c1-2-3-5-8-16-11-12-20-19(15-16)22-18(13-14-24-22)21(23-20)17-9-6-4-7-10-17/h11-12,15,17-18,21-23H,2-10,13-14H2,1H3/t18-,21-,22-/m0/s1
InChIKeyPLOUXGVSNIUAMA-NYVOZVTQSA-N
XLogP5.87
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.51
LogP ≤ 55.87
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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Launch Full Analysis

Related Compounds

(3aS,9bS)-8-pentyl-4-(thian-4-yl)-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 126634230
(4aS,5R,10bS)-5-cyclopentyl-N,N-diethyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline-9-sulfonamide
CID 71666947
(4aS,5R,10bS)-5-cyclohexyl-9-[(4-fluorophenyl)methoxy]-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride
CID 71666954
(4aS,5R,10bS)-9-butoxy-5-cyclohexyl-8-fluoro-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride
CID 71667964
(4aS,5R,10bS)-5-cyclohexyl-9-piperidin-1-ylsulfonyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride
CID 71666514
(4aS,5R,10bS)-5-cyclopentyl-9-piperidin-1-ylsulfonyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;hydrochloride
CID 71666814
5-butyl-2-cyclohexyl-2,3-dihydro-1H-indole
CID 4218293
(3aS,4S,9bS)-8-ethyl-4-thiophen-2-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 6544293
5-cyclopentyl-9-(trifluoromethoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 78144869
(3aS,4R,9bS)-4-(4-bromophenyl)-8-ethyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 26367934
(4aR,5S,10bR)-9-ethyl-5-thiophen-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 58956356
(4aR,5R,10bR)-9-ethyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 51689850

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,9bS)-4-cyclohexyl-8-pentyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The IUPAC name of (3aS,4S,9bS)-4-cyclohexyl-8-pentyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline (CID 71655613) is (3aS,4S,9bS)-4-cyclohexyl-8-pentyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline.
What is the SMILES notation for (3aS,4S,9bS)-4-cyclohexyl-8-pentyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The canonical SMILES for (3aS,4S,9bS)-4-cyclohexyl-8-pentyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline is CCCCCc1ccc2c(c1)[C@H]1OCC[C@H]1[C@H](C1CCCCC1)N2.
What is the InChIKey of (3aS,4S,9bS)-4-cyclohexyl-8-pentyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
The InChIKey is PLOUXGVSNIUAMA-NYVOZVTQSA-N. The full InChI is InChI=1S/C22H33NO/c1-2-3-5-8-16-11-12-20-19(15-16)22-18(13-14-24-22)21(23-20)17-9-6-4-7-10-17/h11-12,15,17-18,21-23H,2-10,13-14H2,1H3/t18-,21-,22-/m0/s1.
What are the key properties of (3aS,4S,9bS)-4-cyclohexyl-8-pentyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline?
(3aS,4S,9bS)-4-cyclohexyl-8-pentyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline has a molecular weight of 327.51 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,9bS)-4-cyclohexyl-8-pentyl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline is sourced from PubChem (CID 71655613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).