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

C20H25NOS — CID 71049256

IUPAC(4aS,5R)-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)C1OCCC[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-SIYBWXAISA-N
MW327.49 g/mol
LogP5.68
Rot. Bonds1

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

(4aS,5R)-9-tert-butyl-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 71049256) has the molecular formula C20H25NOS and a molecular weight of 327.49 g/mol. Its IUPAC name is (4aS,5R)-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,5R)-9-tert-butyl-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID71049256
Molecular FormulaC20H25NOS
Molecular Weight327.49 g/mol
Exact Mass327.17
IUPAC Name(4aS,5R)-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)C1OCCC[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-SIYBWXAISA-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,5R)-9-tert-butyl-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline with MolForge

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Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4aS,5R)-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,5R)-9-tert-butyl-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 71049256) is (4aS,5R)-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,5R)-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,5R)-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)C1OCCC[C@H]1[C@H](c1ccsc1)N2.
What is the InChIKey of (4aS,5R)-9-tert-butyl-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is ZGVZXPRTLYOKED-SIYBWXAISA-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,5R)-9-tert-butyl-5-thiophen-3-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aS,5R)-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,5R)-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 71049256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).