(4aS,5S)-5-[(1E,3Z)-4-methylsulfanylpenta-1,3-dienyl]-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

C21H29NOS — CID 143069977

IUPAC(4aS,5S)-5-[(1E,3Z)-4-methylsulfanylpenta-1,3-dienyl]-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCS/C(C)=C\C=C\[C@@H]1Nc2ccc(C(C)C)cc2C2OCCC[C@H]21
InChIInChI=1S/C21H29NOS/c1-14(2)16-10-11-20-18(13-16)21-17(8-6-12-23-21)19(22-20)9-5-7-15(3)24-4/h5,7,9-11,13-14,17,19,21-22H,6,8,12H2,1-4H3/b9-5+,15-7-/t17-,19-,21?/m0/s1
InChIKeyUJZCGYABOGCGEL-WDUWGUSVSA-N
MW343.54 g/mol
LogP5.89
Rot. Bonds4

About (4aS,5S)-5-[(1E,3Z)-4-methylsulfanylpenta-1,3-dienyl]-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline

(4aS,5S)-5-[(1E,3Z)-4-methylsulfanylpenta-1,3-dienyl]-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (PubChem CID 143069977) has the molecular formula C21H29NOS and a molecular weight of 343.54 g/mol. Its IUPAC name is (4aS,5S)-5-[(1E,3Z)-4-methylsulfanylpenta-1,3-dienyl]-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.

Molecular Properties

Compound Name(4aS,5S)-5-[(1E,3Z)-4-methylsulfanylpenta-1,3-dienyl]-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
PubChem CID143069977
Molecular FormulaC21H29NOS
Molecular Weight343.54 g/mol
Exact Mass343.20
IUPAC Name(4aS,5S)-5-[(1E,3Z)-4-methylsulfanylpenta-1,3-dienyl]-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
SMILESCS/C(C)=C\C=C\[C@@H]1Nc2ccc(C(C)C)cc2C2OCCC[C@H]21
InChIInChI=1S/C21H29NOS/c1-14(2)16-10-11-20-18(13-16)21-17(8-6-12-23-21)19(22-20)9-5-7-15(3)24-4/h5,7,9-11,13-14,17,19,21-22H,6,8,12H2,1-4H3/b9-5+,15-7-/t17-,19-,21?/m0/s1
InChIKeyUJZCGYABOGCGEL-WDUWGUSVSA-N
XLogP5.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.54
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (4aS,5S)-5-[(1E,3Z)-4-methylsulfanylpenta-1,3-dienyl]-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline with MolForge

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Launch Full Analysis

Related Compounds

(4aS,5R,10bS)-5-(2-bromophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 58956397
5-(3-fluorophenyl)-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11393205
3-(9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl)benzonitrile
CID 58956833
(5R)-9-(difluoromethyl)-5-phenyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline;fluoromethane
CID 143069905
4-[(5R)-9-(difluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]aniline
CID 143070202
(3aS,4R,9bS)-8-propan-2-yl-4-thiophen-3-yl-2,3,3a,4,5,9b-hexahydrofuro[3,2-c]quinoline
CID 58956790
(1R,9S,10S)-4-propan-2-yl-12-oxa-8-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-ol
CID 140872964
2-(4-propan-2-ylphenyl)oxan-3-amine
CID 79365963
(4aR,5S,10bR)-9-tert-butyl-5-(4-fluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11772150
4-[(4aS,5S,10bS)-9-methyl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-5-yl]-2-chlorophenol
CID 92878431
(4aS,5R,10bS)-5-phenyl-9-propan-2-yl-7-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 58956332
9-tert-butyl-5-(2,4,5-trifluorophenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 58956783

Frequently Asked Questions

What is the IUPAC name of (4aS,5S)-5-[(1E,3Z)-4-methylsulfanylpenta-1,3-dienyl]-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The IUPAC name of (4aS,5S)-5-[(1E,3Z)-4-methylsulfanylpenta-1,3-dienyl]-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline (CID 143069977) is (4aS,5S)-5-[(1E,3Z)-4-methylsulfanylpenta-1,3-dienyl]-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline.
What is the SMILES notation for (4aS,5S)-5-[(1E,3Z)-4-methylsulfanylpenta-1,3-dienyl]-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The canonical SMILES for (4aS,5S)-5-[(1E,3Z)-4-methylsulfanylpenta-1,3-dienyl]-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is CS/C(C)=C\C=C\[C@@H]1Nc2ccc(C(C)C)cc2C2OCCC[C@H]21.
What is the InChIKey of (4aS,5S)-5-[(1E,3Z)-4-methylsulfanylpenta-1,3-dienyl]-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
The InChIKey is UJZCGYABOGCGEL-WDUWGUSVSA-N. The full InChI is InChI=1S/C21H29NOS/c1-14(2)16-10-11-20-18(13-16)21-17(8-6-12-23-21)19(22-20)9-5-7-15(3)24-4/h5,7,9-11,13-14,17,19,21-22H,6,8,12H2,1-4H3/b9-5+,15-7-/t17-,19-,21?/m0/s1.
What are the key properties of (4aS,5S)-5-[(1E,3Z)-4-methylsulfanylpenta-1,3-dienyl]-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline?
(4aS,5S)-5-[(1E,3Z)-4-methylsulfanylpenta-1,3-dienyl]-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline has a molecular weight of 343.54 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,5S)-5-[(1E,3Z)-4-methylsulfanylpenta-1,3-dienyl]-9-propan-2-yl-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline is sourced from PubChem (CID 143069977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).