(6aS,12bR)-10,11-dimethoxy-2-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine;hydrochloride

C20H24ClNO2 — CID 86613416

IUPAC(6aS,12bR)-10,11-dimethoxy-2-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine;hydrochloride
SMILESCOc1cc2c(cc1OC)[C@@H]1c3cc(C)ccc3CN[C@H]1CC2.Cl
InChIInChI=1S/C20H23NO2.ClH/c1-12-4-5-14-11-21-17-7-6-13-9-18(22-2)19(23-3)10-16(13)20(17)15(14)8-12;/h4-5,8-10,17,20-21H,6-7,11H2,1-3H3;1H/t17-,20-;/m0./s1
InChIKeyWCFUSMROAKUGSY-ZHXLSBKVSA-N
MW345.87 g/mol
LogP3.98
Rot. Bonds2

About (6aS,12bR)-10,11-dimethoxy-2-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine;hydrochloride

(6aS,12bR)-10,11-dimethoxy-2-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine;hydrochloride (PubChem CID 86613416) has the molecular formula C20H24ClNO2 and a molecular weight of 345.87 g/mol. Its IUPAC name is (6aS,12bR)-10,11-dimethoxy-2-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine;hydrochloride.

Molecular Properties

Compound Name(6aS,12bR)-10,11-dimethoxy-2-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine;hydrochloride
PubChem CID86613416
Molecular FormulaC20H24ClNO2
Molecular Weight345.87 g/mol
Exact Mass345.15
IUPAC Name(6aS,12bR)-10,11-dimethoxy-2-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine;hydrochloride
SMILESCOc1cc2c(cc1OC)[C@@H]1c3cc(C)ccc3CN[C@H]1CC2.Cl
InChIInChI=1S/C20H23NO2.ClH/c1-12-4-5-14-11-21-17-7-6-13-9-18(22-2)19(23-3)10-16(13)20(17)15(14)8-12;/h4-5,8-10,17,20-21H,6-7,11H2,1-3H3;1H/t17-,20-;/m0./s1
InChIKeyWCFUSMROAKUGSY-ZHXLSBKVSA-N
XLogP3.98
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.87
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (6aS,12bR)-10,11-dimethoxy-2-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine;hydrochloride with MolForge

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Related Compounds

(6aS,12bR)-2-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine-10,11-diol
CID 57340488
(1S,10R)-4,5-dimethoxy-15-propyl-14-thia-11-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17),15-pentaene;hydrochloride
CID 70198156
(6aS,12bR)-4-bromo-10-methoxy-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridin-11-ol
CID 139760126
(6aS,12bR)-11-methyl-6a,7,8,12b-tetrahydro-6H-chromeno[3,4-c]isoquinoline-2,3-diol
CID 57328042
(6aS,12bR)-6-benzyl-10,11-dimethoxy-3-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine;hydrochloride
CID 86613423
(6aS,12bR)-11-methyl-6a,7,8,12b-tetrahydro-6H-chromeno[3,4-c]isoquinoline-2,3-diol;hydrobromide
CID 57328637
N-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-4-methylbenzamide
CID 110399665
6-methyl-2,3-dihydro-1H-isoindol-1-amine
CID 20773265
1-chloro-5,6-dimethoxy-2,3-dihydro-1H-indene
CID 82024117
(6aR,12bS)-6-benzyl-10,11-dimethoxy-2-methyl-6a,7,8,12b-tetrahydrobenzo[a]phenanthridin-5-one
CID 22853653
6,7-diethoxy-1-(2-methoxy-5-methylphenyl)-1,2,3,4-tetrahydroisoquinoline
CID 3994992
1-(2,5-dimethylphenyl)-6-methoxy-7-phenylmethoxy-1,2,3,4-tetrahydroisoquinoline
CID 5035966

Frequently Asked Questions

What is the IUPAC name of (6aS,12bR)-10,11-dimethoxy-2-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine;hydrochloride?
The IUPAC name of (6aS,12bR)-10,11-dimethoxy-2-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine;hydrochloride (CID 86613416) is (6aS,12bR)-10,11-dimethoxy-2-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine;hydrochloride.
What is the SMILES notation for (6aS,12bR)-10,11-dimethoxy-2-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine;hydrochloride?
The canonical SMILES for (6aS,12bR)-10,11-dimethoxy-2-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine;hydrochloride is COc1cc2c(cc1OC)[C@@H]1c3cc(C)ccc3CN[C@H]1CC2.Cl.
What is the InChIKey of (6aS,12bR)-10,11-dimethoxy-2-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine;hydrochloride?
The InChIKey is WCFUSMROAKUGSY-ZHXLSBKVSA-N. The full InChI is InChI=1S/C20H23NO2.ClH/c1-12-4-5-14-11-21-17-7-6-13-9-18(22-2)19(23-3)10-16(13)20(17)15(14)8-12;/h4-5,8-10,17,20-21H,6-7,11H2,1-3H3;1H/t17-,20-;/m0./s1.
What are the key properties of (6aS,12bR)-10,11-dimethoxy-2-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine;hydrochloride?
(6aS,12bR)-10,11-dimethoxy-2-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine;hydrochloride has a molecular weight of 345.87 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,12bR)-10,11-dimethoxy-2-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine;hydrochloride is sourced from PubChem (CID 86613416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).