(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

C21H32ClNO3 — CID 171429719

IUPAC(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
SMILESCCCOc1c(OC)cc2c(c1Cl)CCN1C[C@@H](CC(C)C)[C@H](O)C[C@H]21
InChIInChI=1S/C21H32ClNO3/c1-5-8-26-21-19(25-4)10-16-15(20(21)22)6-7-23-12-14(9-13(2)3)18(24)11-17(16)23/h10,13-14,17-18,24H,5-9,11-12H2,1-4H3/t14-,17-,18-/m1/s1
InChIKeyRIZIZGDGCUZZTC-ZTFGCOKTSA-N
MW381.94 g/mol
LogP4.46
Rot. Bonds6

About (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

(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 (PubChem CID 171429719) has the molecular formula C21H32ClNO3 and a molecular weight of 381.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171429719
Molecular FormulaC21H32ClNO3
Molecular Weight381.94 g/mol
Exact Mass381.21
IUPAC Name(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
SMILESCCCOc1c(OC)cc2c(c1Cl)CCN1C[C@@H](CC(C)C)[C@H](O)C[C@H]21
InChIInChI=1S/C21H32ClNO3/c1-5-8-26-21-19(25-4)10-16-15(20(21)22)6-7-23-12-14(9-13(2)3)18(24)11-17(16)23/h10,13-14,17-18,24H,5-9,11-12H2,1-4H3/t14-,17-,18-/m1/s1
InChIKeyRIZIZGDGCUZZTC-ZTFGCOKTSA-N
XLogP4.46
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.94
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

10-ethoxy-3-(2-methylpropyl)-9-propoxy-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 164623873
(2R,3R,11bR)-9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol;9,10-dimethoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 161184875
(3R,11bR)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9-diol
CID 59668608
(2R)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9-diol
CID 59272857
(2S,3S)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9-diol
CID 59272845
(2S,3R,11bS)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9-diol;(2R,3S,11bR)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,9-diol
CID 160727638
10-ethoxy-9-(3-methoxypropoxy)-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 164623841
(2R,3S,11bS)-10-ethyl-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 138552797
9-(cyclopropylmethyl)-10-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-ol
CID 156636557
(2R,3S)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol
CID 59272811
(2S,3S,11bS)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol
CID 59272814
(2S)-9-methoxy-3-(2-methylpropyl)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizine-2,10-diol
CID 59272866

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCOc1c(OC)cc2c(c1Cl)CCN1C[C@@H](CC(C)C)[C@H](O)C[C@H]21.
What is the InChIKey of (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?
The InChIKey is RIZIZGDGCUZZTC-ZTFGCOKTSA-N. The full InChI is InChI=1S/C21H32ClNO3/c1-5-8-26-21-19(25-4)10-16-15(20(21)22)6-7-23-12-14(9-13(2)3)18(24)11-17(16)23/h10,13-14,17-18,24H,5-9,11-12H2,1-4H3/t14-,17-,18-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 381.94 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171429719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).