(4aS,5R,10bS)-5-(1-ethylpiperidin-4-yl)-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

C24H38N2O2 — CID 71654694

IUPAC(4aS,5R,10bS)-5-(1-ethylpiperidin-4-yl)-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCCN1CCC([C@H]2Nc3ccc(OCCC(C)C)cc3[C@H]3OCCC[C@H]32)CC1
InChIInChI=1S/C24H38N2O2/c1-4-26-12-9-18(10-13-26)23-20-6-5-14-28-24(20)21-16-19(7-8-22(21)25-23)27-15-11-17(2)3/h7-8,16-18,20,23-25H,4-6,9-15H2,1-3H3/t20-,23+,24-/m0/s1
InChIKeyMPMRTTKWHVOKFG-ZTCOLXNVSA-N
MW386.58 g/mol
LogP5.11
Rot. Bonds6

About (4aS,5R,10bS)-5-(1-ethylpiperidin-4-yl)-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

(4aS,5R,10bS)-5-(1-ethylpiperidin-4-yl)-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 71654694) has the molecular formula C24H38N2O2 and a molecular weight of 386.58 g/mol. Its IUPAC name is (4aS,5R,10bS)-5-(1-ethylpiperidin-4-yl)-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aS,5R,10bS)-5-(1-ethylpiperidin-4-yl)-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID71654694
Molecular FormulaC24H38N2O2
Molecular Weight386.58 g/mol
Exact Mass386.29
IUPAC Name(4aS,5R,10bS)-5-(1-ethylpiperidin-4-yl)-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCCN1CCC([C@H]2Nc3ccc(OCCC(C)C)cc3[C@H]3OCCC[C@H]32)CC1
InChIInChI=1S/C24H38N2O2/c1-4-26-12-9-18(10-13-26)23-20-6-5-14-28-24(20)21-16-19(7-8-22(21)25-23)27-15-11-17(2)3/h7-8,16-18,20,23-25H,4-6,9-15H2,1-3H3/t20-,23+,24-/m0/s1
InChIKeyMPMRTTKWHVOKFG-ZTCOLXNVSA-N
XLogP5.11
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.58
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze (4aS,5R,10bS)-5-(1-ethylpiperidin-4-yl)-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline with MolForge

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Launch Full Analysis

Related Compounds

6-Ethoxy-2,2,4-trimethyl-1,2,3,4-tetrahydroquinoline
CID 86013
Dabelotine
CID 177949
6-(3-(Piperidin-1-yl)propoxy)-1,2,3,4-tetrahydroquinoline
CID 9974962
1-(Cyclohexylmethyl)-5-(3-(piperidin-1-yl)propoxy)-1,2,3,4-tetrahydroquinoline
CID 9999254
1-Ethyl-6-(3-(piperidin-1-yl)propoxy)-1,2,3,4-tetrahydroquinoline
CID 10090854
7-(3-(Piperidin-1-yl)propoxy)-1,2,3,4-tetrahydroquinoline
CID 10267432
1-(Cyclohexylmethyl)-6-(3-(piperidin-1-yl)propoxy)-1,2,3,4-tetrahydroquinoline
CID 10364005
1-(Cyclohexylmethyl)-7-(3-(piperidin-1-yl)propoxy)-1,2,3,4-tetrahydroquinoline
CID 10384556
5-(3-piperidin-1-ylpropoxy)-2,3-dihydro-1H-indole
CID 11724369
6-ethoxyspiro[1H-quinoline-2,4'-piperidine]
CID 44383698
8-methoxy-2,3,4,4a,5,6-hexahydro-1H-pyrazino[1,2-a]quinoline
CID 68803474
(4aS,5R,10bS)-9-(3-methylbutoxy)-5-piperidin-4-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 71654693

Frequently Asked Questions

What is the IUPAC name of (4aS,5R,10bS)-5-(1-ethylpiperidin-4-yl)-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aS,5R,10bS)-5-(1-ethylpiperidin-4-yl)-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 71654694) is (4aS,5R,10bS)-5-(1-ethylpiperidin-4-yl)-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aS,5R,10bS)-5-(1-ethylpiperidin-4-yl)-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aS,5R,10bS)-5-(1-ethylpiperidin-4-yl)-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is CCN1CCC([C@H]2Nc3ccc(OCCC(C)C)cc3[C@H]3OCCC[C@H]32)CC1.
What is the InChIKey of (4aS,5R,10bS)-5-(1-ethylpiperidin-4-yl)-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is MPMRTTKWHVOKFG-ZTCOLXNVSA-N. The full InChI is InChI=1S/C24H38N2O2/c1-4-26-12-9-18(10-13-26)23-20-6-5-14-28-24(20)21-16-19(7-8-22(21)25-23)27-15-11-17(2)3/h7-8,16-18,20,23-25H,4-6,9-15H2,1-3H3/t20-,23+,24-/m0/s1.
What are the key properties of (4aS,5R,10bS)-5-(1-ethylpiperidin-4-yl)-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aS,5R,10bS)-5-(1-ethylpiperidin-4-yl)-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 386.58 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,10bS)-5-(1-ethylpiperidin-4-yl)-9-(3-methylbutoxy)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 71654694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).