(4aS,10aS)-9-methoxy-1-prop-2-enyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline;hydrochloride

C17H24ClNO — CID 67768848

IUPAC(4aS,10aS)-9-methoxy-1-prop-2-enyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline;hydrochloride
SMILESC=CCN1CCC[C@H]2Cc3cccc(OC)c3C[C@@H]21.Cl
InChIInChI=1S/C17H23NO.ClH/c1-3-9-18-10-5-7-14-11-13-6-4-8-17(19-2)15(13)12-16(14)18;/h3-4,6,8,14,16H,1,5,7,9-12H2,2H3;1H/t14-,16-;/m0./s1
InChIKeyYYLCXKNWVDVJRP-DMLYUBSXSA-N
MW293.84 g/mol
LogP3.48
Rot. Bonds3

About (4aS,10aS)-9-methoxy-1-prop-2-enyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline;hydrochloride

(4aS,10aS)-9-methoxy-1-prop-2-enyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline;hydrochloride (PubChem CID 67768848) has the molecular formula C17H24ClNO and a molecular weight of 293.84 g/mol. Its IUPAC name is (4aS,10aS)-9-methoxy-1-prop-2-enyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline;hydrochloride.

Molecular Properties

Compound Name(4aS,10aS)-9-methoxy-1-prop-2-enyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline;hydrochloride
PubChem CID67768848
Molecular FormulaC17H24ClNO
Molecular Weight293.84 g/mol
Exact Mass293.15
IUPAC Name(4aS,10aS)-9-methoxy-1-prop-2-enyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline;hydrochloride
SMILESC=CCN1CCC[C@H]2Cc3cccc(OC)c3C[C@@H]21.Cl
InChIInChI=1S/C17H23NO.ClH/c1-3-9-18-10-5-7-14-11-13-6-4-8-17(19-2)15(13)12-16(14)18;/h3-4,6,8,14,16H,1,5,7,9-12H2,2H3;1H/t14-,16-;/m0./s1
InChIKeyYYLCXKNWVDVJRP-DMLYUBSXSA-N
XLogP3.48
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.84
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4aR,10aR)-9-methoxy-1-prop-2-enyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline;hydrochloride
CID 67768846
(4aS,10aS)-9-methoxy-4-prop-2-enyl-2,3,4a,5,10,10a-hexahydrobenzo[g][1,4]benzoxazine
CID 44553946
(3aS,9bR)-9-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole
CID 10332035
(3aS,9bS)-6-methoxy-3-prop-2-enyl-1,2,3a,4,5,9b-hexahydrobenzo[e]indole;hydrochloride
CID 67720463
(2aR,8bR)-8-methoxy-2-prop-2-enyl-2a,3,4,8b-tetrahydro-1H-naphtho[2,1-b]azete
CID 10059714
(3aS,9aS)-1-benzyl-5-methoxy-2,3,3a,4,9,9a-hexahydrobenzo[f]indole
CID 10062998
5-prop-2-enyl-4a,6,7,8,8a,9-hexahydro-4H-[1,3]thiazolo[4,5-g]quinoline
CID 57315189
(3aR,9aR)-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindole
CID 11030912
(2S,3R)-8-methoxy-N,3-bis(prop-2-enyl)-1,2,3,4-tetrahydronaphthalen-2-amine;hydrochloride
CID 20714579
(4S,4aS,7aR,12bR)-9-methoxy-3-prop-2-enyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline
CID 134526209
5-methoxy-1,2,3,4-tetrahydronaphthalene-2,3-diol
CID 123352888
(3aS,9aR)-8-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole
CID 54561720

Frequently Asked Questions

What is the IUPAC name of (4aS,10aS)-9-methoxy-1-prop-2-enyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline;hydrochloride?
The IUPAC name of (4aS,10aS)-9-methoxy-1-prop-2-enyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline;hydrochloride (CID 67768848) is (4aS,10aS)-9-methoxy-1-prop-2-enyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline;hydrochloride.
What is the SMILES notation for (4aS,10aS)-9-methoxy-1-prop-2-enyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline;hydrochloride?
The canonical SMILES for (4aS,10aS)-9-methoxy-1-prop-2-enyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline;hydrochloride is C=CCN1CCC[C@H]2Cc3cccc(OC)c3C[C@@H]21.Cl.
What is the InChIKey of (4aS,10aS)-9-methoxy-1-prop-2-enyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline;hydrochloride?
The InChIKey is YYLCXKNWVDVJRP-DMLYUBSXSA-N. The full InChI is InChI=1S/C17H23NO.ClH/c1-3-9-18-10-5-7-14-11-13-6-4-8-17(19-2)15(13)12-16(14)18;/h3-4,6,8,14,16H,1,5,7,9-12H2,2H3;1H/t14-,16-;/m0./s1.
What are the key properties of (4aS,10aS)-9-methoxy-1-prop-2-enyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline;hydrochloride?
(4aS,10aS)-9-methoxy-1-prop-2-enyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline;hydrochloride has a molecular weight of 293.84 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aS)-9-methoxy-1-prop-2-enyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline;hydrochloride is sourced from PubChem (CID 67768848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).