(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

C22H25N3OS — CID 58956487

IUPAC(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
SMILESCC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccc3nsnc3c1)N2
InChIInChI=1S/C22H25N3OS/c1-22(2,3)14-7-9-17-16(12-14)21-15(5-4-10-26-21)20(23-17)13-6-8-18-19(11-13)25-27-24-18/h6-9,11-12,15,20-21,23H,4-5,10H2,1-3H3/t15-,20-,21-/m0/s1
InChIKeyYHGIUVJLTVCTGW-JHVJFLLYSA-N
MW379.53 g/mol
LogP5.62
Rot. Bonds1

About (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

(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 (PubChem CID 58956487) has the molecular formula C22H25N3OS and a molecular weight of 379.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58956487
Molecular FormulaC22H25N3OS
Molecular Weight379.53 g/mol
Exact Mass379.17
IUPAC Name(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
SMILESCC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccc3nsnc3c1)N2
InChIInChI=1S/C22H25N3OS/c1-22(2,3)14-7-9-17-16(12-14)21-15(5-4-10-26-21)20(23-17)13-6-8-18-19(11-13)25-27-24-18/h6-9,11-12,15,20-21,23H,4-5,10H2,1-3H3/t15-,20-,21-/m0/s1
InChIKeyYHGIUVJLTVCTGW-JHVJFLLYSA-N
XLogP5.62
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.53
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccc3nsnc3c1)N2.
What is the InChIKey of (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?
The InChIKey is YHGIUVJLTVCTGW-JHVJFLLYSA-N. The full InChI is InChI=1S/C22H25N3OS/c1-22(2,3)14-7-9-17-16(12-14)21-15(5-4-10-26-21)20(23-17)13-6-8-18-19(11-13)25-27-24-18/h6-9,11-12,15,20-21,23H,4-5,10H2,1-3H3/t15-,20-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 379.53 g/mol, XLogP of 5.62, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58956487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).