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

C20H29NOS — CID 71174213

IUPAC(4aS,5R,10bS)-9-tert-butyl-5-(thiolan-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/C20H29NOS/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/h6-7,11,13,15,18-19,21H,4-5,8-10,12H2,1-3H3/t13?,15-,18-,19-/m0/s1
InChIKeyCPHFTCCPZMCGDV-KNMKIOOSSA-N
MW331.52 g/mol
LogP5.00
Rot. Bonds1

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

(4aS,5R,10bS)-9-tert-butyl-5-(thiolan-3-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 71174213) has the molecular formula C20H29NOS and a molecular weight of 331.52 g/mol. Its IUPAC name is (4aS,5R,10bS)-9-tert-butyl-5-(thiolan-3-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-(thiolan-3-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID71174213
Molecular FormulaC20H29NOS
Molecular Weight331.52 g/mol
Exact Mass331.20
IUPAC Name(4aS,5R,10bS)-9-tert-butyl-5-(thiolan-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/C20H29NOS/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/h6-7,11,13,15,18-19,21H,4-5,8-10,12H2,1-3H3/t13?,15-,18-,19-/m0/s1
InChIKeyCPHFTCCPZMCGDV-KNMKIOOSSA-N
XLogP5.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.52
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,5R,10bS)-9-tert-butyl-5-(thiolan-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

Frequently Asked Questions

What is the IUPAC name of (4aS,5R,10bS)-9-tert-butyl-5-(thiolan-3-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-(thiolan-3-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 71174213) is (4aS,5R,10bS)-9-tert-butyl-5-(thiolan-3-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-(thiolan-3-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-(thiolan-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,5R,10bS)-9-tert-butyl-5-(thiolan-3-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is CPHFTCCPZMCGDV-KNMKIOOSSA-N. The full InChI is InChI=1S/C20H29NOS/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/h6-7,11,13,15,18-19,21H,4-5,8-10,12H2,1-3H3/t13?,15-,18-,19-/m0/s1.
What are the key properties of (4aS,5R,10bS)-9-tert-butyl-5-(thiolan-3-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aS,5R,10bS)-9-tert-butyl-5-(thiolan-3-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 331.52 g/mol, XLogP of 5.00, 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-(thiolan-3-yl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 71174213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).