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

C21H27NOS — CID 58956468

IUPAC(4aS,5R,10bS)-9-tert-butyl-5-(5-methylthiophen-2-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCc1ccc([C@@H]2Nc3ccc(C(C)(C)C)cc3[C@H]3OCCC[C@H]32)s1
InChIInChI=1S/C21H27NOS/c1-13-7-10-18(24-13)19-15-6-5-11-23-20(15)16-12-14(21(2,3)4)8-9-17(16)22-19/h7-10,12,15,19-20,22H,5-6,11H2,1-4H3/t15-,19+,20-/m0/s1
InChIKeyHYDVCWWYCMFBPS-BEVDRBHNSA-N
MW341.52 g/mol
LogP5.99
Rot. Bonds1

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

(4aS,5R,10bS)-9-tert-butyl-5-(5-methylthiophen-2-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 58956468) has the molecular formula C21H27NOS and a molecular weight of 341.52 g/mol. Its IUPAC name is (4aS,5R,10bS)-9-tert-butyl-5-(5-methylthiophen-2-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aS,5R,10bS)-9-tert-butyl-5-(5-methylthiophen-2-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID58956468
Molecular FormulaC21H27NOS
Molecular Weight341.52 g/mol
Exact Mass341.18
IUPAC Name(4aS,5R,10bS)-9-tert-butyl-5-(5-methylthiophen-2-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCc1ccc([C@@H]2Nc3ccc(C(C)(C)C)cc3[C@H]3OCCC[C@H]32)s1
InChIInChI=1S/C21H27NOS/c1-13-7-10-18(24-13)19-15-6-5-11-23-20(15)16-12-14(21(2,3)4)8-9-17(16)22-19/h7-10,12,15,19-20,22H,5-6,11H2,1-4H3/t15-,19+,20-/m0/s1
InChIKeyHYDVCWWYCMFBPS-BEVDRBHNSA-N
XLogP5.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.52
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,5R,10bS)-9-tert-butyl-5-(5-methylthiophen-2-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (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) is (4aS,5R,10bS)-9-tert-butyl-5-(5-methylthiophen-2-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aS,5R,10bS)-9-tert-butyl-5-(5-methylthiophen-2-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aS,5R,10bS)-9-tert-butyl-5-(5-methylthiophen-2-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is Cc1ccc([C@@H]2Nc3ccc(C(C)(C)C)cc3[C@H]3OCCC[C@H]32)s1.
What is the InChIKey of (4aS,5R,10bS)-9-tert-butyl-5-(5-methylthiophen-2-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is HYDVCWWYCMFBPS-BEVDRBHNSA-N. The full InChI is InChI=1S/C21H27NOS/c1-13-7-10-18(24-13)19-15-6-5-11-23-20(15)16-12-14(21(2,3)4)8-9-17(16)22-19/h7-10,12,15,19-20,22H,5-6,11H2,1-4H3/t15-,19+,20-/m0/s1.
What are the key properties of (4aS,5R,10bS)-9-tert-butyl-5-(5-methylthiophen-2-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aS,5R,10bS)-9-tert-butyl-5-(5-methylthiophen-2-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 341.52 g/mol, XLogP of 5.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,10bS)-9-tert-butyl-5-(5-methylthiophen-2-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 58956468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).