8-chloro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-(2-methylpropoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine

C22H34ClNO3 — CID 177340246

IUPAC8-chloro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-(2-methylpropoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
SMILESCOc1cc2c(c(Cl)c1OCC(C)C)CCN1CC(OC(C)(C)C)CCC21
InChIInChI=1S/C22H34ClNO3/c1-14(2)13-26-21-19(25-6)11-17-16(20(21)23)9-10-24-12-15(7-8-18(17)24)27-22(3,4)5/h11,14-15,18H,7-10,12-13H2,1-6H3
InChIKeySGMJTVDMDHPERZ-UHFFFAOYSA-N
MW395.97 g/mol
LogP5.26
Rot. Bonds5

About 8-chloro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-(2-methylpropoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine

8-chloro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-(2-methylpropoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine (PubChem CID 177340246) has the molecular formula C22H34ClNO3 and a molecular weight of 395.97 g/mol. Its IUPAC name is 8-chloro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-(2-methylpropoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine.

Molecular Properties

Compound Name8-chloro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-(2-methylpropoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
PubChem CID177340246
Molecular FormulaC22H34ClNO3
Molecular Weight395.97 g/mol
Exact Mass395.22
IUPAC Name8-chloro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-(2-methylpropoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
SMILESCOc1cc2c(c(Cl)c1OCC(C)C)CCN1CC(OC(C)(C)C)CCC21
InChIInChI=1S/C22H34ClNO3/c1-14(2)13-26-21-19(25-6)11-17-16(20(21)23)9-10-24-12-15(7-8-18(17)24)27-22(3,4)5/h11,14-15,18H,7-10,12-13H2,1-6H3
InChIKeySGMJTVDMDHPERZ-UHFFFAOYSA-N
XLogP5.26
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.97
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-chloro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-(2-methylpropoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine with MolForge

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Related Compounds

8-chloro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-propan-2-yloxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 177340104
1,1-difluorocyclopropane;8-fluoro-9,10-dimethoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 177340184
8-bromo-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[2-(trifluoromethoxy)ethoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 177340096
9-(2-fluoropropoxy)-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 171103973
9,10-dimethoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 171103844
(2R,3R,11bR)-8-chloro-9-cyclopropyloxy-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 177340194
8-bromo-9-[(2,2-difluorocyclopentyl)methoxy]-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 177339994
9-(3-fluoropropoxy)-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 171103940
9-cyclopropyloxy-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine
CID 171104007
(2R,3R,11bR)-8-chloro-10-methoxy-3-(2-methylpropyl)-9-propoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 171429719
(2R,3R,11bR)-9-[(3,3-difluorocyclopentyl)methoxy]-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 177340129
(2R,3R,11bR)-8-fluoro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-[[(2S)-oxetan-2-yl]methoxy]-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 177340157

Frequently Asked Questions

What is the IUPAC name of 8-chloro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-(2-methylpropoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?
The IUPAC name of 8-chloro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-(2-methylpropoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine (CID 177340246) is 8-chloro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-(2-methylpropoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine.
What is the SMILES notation for 8-chloro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-(2-methylpropoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?
The canonical SMILES for 8-chloro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-(2-methylpropoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine is COc1cc2c(c(Cl)c1OCC(C)C)CCN1CC(OC(C)(C)C)CCC21.
What is the InChIKey of 8-chloro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-(2-methylpropoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?
The InChIKey is SGMJTVDMDHPERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34ClNO3/c1-14(2)13-26-21-19(25-6)11-17-16(20(21)23)9-10-24-12-15(7-8-18(17)24)27-22(3,4)5/h11,14-15,18H,7-10,12-13H2,1-6H3.
What are the key properties of 8-chloro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-(2-methylpropoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine?
8-chloro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-(2-methylpropoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine has a molecular weight of 395.97 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-10-methoxy-3-[(2-methylpropan-2-yl)oxy]-9-(2-methylpropoxy)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine is sourced from PubChem (CID 177340246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).