(4aS,5S,10bS)-9-tert-butyl-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

C20H25NOS — CID 58956473

IUPAC(4aS,5S,10bS)-9-tert-butyl-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](c1ccsc1)N2
InChIInChI=1S/C20H25NOS/c1-20(2,3)14-6-7-17-16(11-14)19-15(5-4-9-22-19)18(21-17)13-8-10-23-12-13/h6-8,10-12,15,18-19,21H,4-5,9H2,1-3H3/t15-,18+,19-/m0/s1
InChIKeyZGVZXPRTLYOKED-IPELMVKDSA-N
MW327.49 g/mol
LogP5.68
Rot. Bonds1

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

(4aS,5S,10bS)-9-tert-butyl-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 58956473) has the molecular formula C20H25NOS and a molecular weight of 327.49 g/mol. Its IUPAC name is (4aS,5S,10bS)-9-tert-butyl-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aS,5S,10bS)-9-tert-butyl-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID58956473
Molecular FormulaC20H25NOS
Molecular Weight327.49 g/mol
Exact Mass327.17
IUPAC Name(4aS,5S,10bS)-9-tert-butyl-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](c1ccsc1)N2
InChIInChI=1S/C20H25NOS/c1-20(2,3)14-6-7-17-16(11-14)19-15(5-4-9-22-19)18(21-17)13-8-10-23-12-13/h6-8,10-12,15,18-19,21H,4-5,9H2,1-3H3/t15-,18+,19-/m0/s1
InChIKeyZGVZXPRTLYOKED-IPELMVKDSA-N
XLogP5.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500327.49
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,5S,10bS)-9-tert-butyl-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aS,5R)-9-tert-butyl-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 71049256
(4aR,5S,10bR)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11772150
(4aS,10bS)-9-tert-butyl-5-(3-chlorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 46881764
(4aS,5R,10bS)-5-(2,1,3-benzothiadiazol-5-yl)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 58956487
(4aS,5R,10bS)-9-tert-butyl-5-(5-methylthiophen-2-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 58956468
9-tert-butyl-5-(2,4,5-trifluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 58956783
(4aS,10bS)-5-(5-bromothiophen-2-yl)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 58956366
(3aS,4R,9bS)-8-propan-2-yl-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 58956790
(5R)-9-(2-methylbutan-2-yl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 143070183
9-tert-butyl-5-(4-methyl-3-nitrophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 58956427
(4aR,5S,10bR)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 70801567
2-[(4aS,5R,10bS)-9-tert-butyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-4-fluorophenol
CID 58956516

Frequently Asked Questions

What is the IUPAC name of (4aS,5S,10bS)-9-tert-butyl-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aS,5S,10bS)-9-tert-butyl-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 58956473) is (4aS,5S,10bS)-9-tert-butyl-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aS,5S,10bS)-9-tert-butyl-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aS,5S,10bS)-9-tert-butyl-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is CC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@@H](c1ccsc1)N2.
What is the InChIKey of (4aS,5S,10bS)-9-tert-butyl-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is ZGVZXPRTLYOKED-IPELMVKDSA-N. The full InChI is InChI=1S/C20H25NOS/c1-20(2,3)14-6-7-17-16(11-14)19-15(5-4-9-22-19)18(21-17)13-8-10-23-12-13/h6-8,10-12,15,18-19,21H,4-5,9H2,1-3H3/t15-,18+,19-/m0/s1.
What are the key properties of (4aS,5S,10bS)-9-tert-butyl-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aS,5S,10bS)-9-tert-butyl-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 327.49 g/mol, XLogP of 5.68, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S,10bS)-9-tert-butyl-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 58956473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).