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

C21H25NO — CID 11185891

IUPAC(4aS,5R,10bS)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCC(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1)N2
InChIInChI=1S/C21H25NO/c1-14(2)16-10-11-19-18(13-16)21-17(9-6-12-23-21)20(22-19)15-7-4-3-5-8-15/h3-5,7-8,10-11,13-14,17,20-22H,6,9,12H2,1-2H3/t17-,20-,21-/m0/s1
InChIKeyTYKPBPZKWOTNSY-YYWHXJBOSA-N
MW307.44 g/mol
LogP5.44
Rot. Bonds2

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

(4aS,5R,10bS)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 11185891) has the molecular formula C21H25NO and a molecular weight of 307.44 g/mol. Its IUPAC name is (4aS,5R,10bS)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aS,5R,10bS)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID11185891
Molecular FormulaC21H25NO
Molecular Weight307.44 g/mol
Exact Mass307.19
IUPAC Name(4aS,5R,10bS)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCC(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1)N2
InChIInChI=1S/C21H25NO/c1-14(2)16-10-11-19-18(13-16)21-17(9-6-12-23-21)20(22-19)15-7-4-3-5-8-15/h3-5,7-8,10-11,13-14,17,20-22H,6,9,12H2,1-2H3/t17-,20-,21-/m0/s1
InChIKeyTYKPBPZKWOTNSY-YYWHXJBOSA-N
XLogP5.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.44
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (4aS,5R,10bS)-5-phenyl-9-propan-2-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)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aS,5R,10bS)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 11185891) is (4aS,5R,10bS)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aS,5R,10bS)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aS,5R,10bS)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is CC(C)c1ccc2c(c1)[C@H]1OCCC[C@H]1[C@H](c1ccccc1)N2.
What is the InChIKey of (4aS,5R,10bS)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is TYKPBPZKWOTNSY-YYWHXJBOSA-N. The full InChI is InChI=1S/C21H25NO/c1-14(2)16-10-11-19-18(13-16)21-17(9-6-12-23-21)20(22-19)15-7-4-3-5-8-15/h3-5,7-8,10-11,13-14,17,20-22H,6,9,12H2,1-2H3/t17-,20-,21-/m0/s1.
What are the key properties of (4aS,5R,10bS)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aS,5R,10bS)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 307.44 g/mol, XLogP of 5.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5R,10bS)-5-phenyl-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 11185891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).