(6aS,12bR)-6-benzyl-10,11-dimethoxy-3-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine;hydrochloride

C27H30ClNO2 — CID 86613423

IUPAC(6aS,12bR)-6-benzyl-10,11-dimethoxy-3-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine;hydrochloride
SMILESCOc1cc2c(cc1OC)[C@@H]1c3ccc(C)cc3CN(Cc3ccccc3)[C@H]1CC2.Cl
InChIInChI=1S/C27H29NO2.ClH/c1-18-9-11-22-21(13-18)17-28(16-19-7-5-4-6-8-19)24-12-10-20-14-25(29-2)26(30-3)15-23(20)27(22)24;/h4-9,11,13-15,24,27H,10,12,16-17H2,1-3H3;1H/t24-,27-;/m0./s1
InChIKeyXVFWMDRZXQNXIZ-GAOQVRBLSA-N
MW436.00 g/mol
LogP5.90
Rot. Bonds4

About (6aS,12bR)-6-benzyl-10,11-dimethoxy-3-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine;hydrochloride

(6aS,12bR)-6-benzyl-10,11-dimethoxy-3-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine;hydrochloride (PubChem CID 86613423) has the molecular formula C27H30ClNO2 and a molecular weight of 436.00 g/mol. Its IUPAC name is (6aS,12bR)-6-benzyl-10,11-dimethoxy-3-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine;hydrochloride.

Molecular Properties

Compound Name(6aS,12bR)-6-benzyl-10,11-dimethoxy-3-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine;hydrochloride
PubChem CID86613423
Molecular FormulaC27H30ClNO2
Molecular Weight436.00 g/mol
Exact Mass435.20
IUPAC Name(6aS,12bR)-6-benzyl-10,11-dimethoxy-3-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine;hydrochloride
SMILESCOc1cc2c(cc1OC)[C@@H]1c3ccc(C)cc3CN(Cc3ccccc3)[C@H]1CC2.Cl
InChIInChI=1S/C27H29NO2.ClH/c1-18-9-11-22-21(13-18)17-28(16-19-7-5-4-6-8-19)24-12-10-20-14-25(29-2)26(30-3)15-23(20)27(22)24;/h4-9,11,13-15,24,27H,10,12,16-17H2,1-3H3;1H/t24-,27-;/m0./s1
InChIKeyXVFWMDRZXQNXIZ-GAOQVRBLSA-N
XLogP5.90
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.00
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(6aR,12bS)-6-benzyl-10,11-dimethoxy-2-methyl-6a,7,8,12b-tetrahydrobenzo[a]phenanthridin-5-one
CID 22853653
(1S)-2-benzyl-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinoline
CID 25389894
(6aR,12bS)-6-butyl-10-iodo-3-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridin-11-ol
CID 57104501
(1R)-2-benzyl-6,7-dimethoxy-1-(nitromethyl)-3,4-dihydro-1H-isoquinoline
CID 125474157
(6aS,12bR)-10,11-dimethoxy-2-methyl-5,6,6a,7,8,12b-hexahydrobenzo[a]phenanthridine;hydrochloride
CID 86613416
(6aR)-6-(cyclohexa-1,5-dien-1-ylmethyl)-10,11-dimethoxy-2-methyl-6a,7,8,12b-tetrahydrobenzo[a]phenanthridin-5-one
CID 143939085
(2-benzyl-3,4-dihydro-1H-isoquinolin-3-yl)-(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 70814865
2-[(3R,4R)-2-benzyl-3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-4-yl]acetaldehyde
CID 11048836
1-[(1S)-1-[(1R)-2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]-3-(4-methylphenyl)urea
CID 93149593
N-[1-[6,7-dimethoxy-2-[(4-methylphenyl)methyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethyl]benzamide
CID 24718023
2-chloro-5,6-dimethoxy-1-[(4-phenylphenyl)methyl]-1,3-dihydroisoindole
CID 89298283
N-[1-(2-benzyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl)propyl]-2-methylpropanamide
CID 42826954

Frequently Asked Questions

What is the IUPAC name of (6aS,12bR)-6-benzyl-10,11-dimethoxy-3-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine;hydrochloride?
The IUPAC name of (6aS,12bR)-6-benzyl-10,11-dimethoxy-3-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine;hydrochloride (CID 86613423) is (6aS,12bR)-6-benzyl-10,11-dimethoxy-3-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine;hydrochloride.
What is the SMILES notation for (6aS,12bR)-6-benzyl-10,11-dimethoxy-3-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine;hydrochloride?
The canonical SMILES for (6aS,12bR)-6-benzyl-10,11-dimethoxy-3-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine;hydrochloride is COc1cc2c(cc1OC)[C@@H]1c3ccc(C)cc3CN(Cc3ccccc3)[C@H]1CC2.Cl.
What is the InChIKey of (6aS,12bR)-6-benzyl-10,11-dimethoxy-3-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine;hydrochloride?
The InChIKey is XVFWMDRZXQNXIZ-GAOQVRBLSA-N. The full InChI is InChI=1S/C27H29NO2.ClH/c1-18-9-11-22-21(13-18)17-28(16-19-7-5-4-6-8-19)24-12-10-20-14-25(29-2)26(30-3)15-23(20)27(22)24;/h4-9,11,13-15,24,27H,10,12,16-17H2,1-3H3;1H/t24-,27-;/m0./s1.
What are the key properties of (6aS,12bR)-6-benzyl-10,11-dimethoxy-3-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine;hydrochloride?
(6aS,12bR)-6-benzyl-10,11-dimethoxy-3-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine;hydrochloride has a molecular weight of 436.00 g/mol, XLogP of 5.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,12bR)-6-benzyl-10,11-dimethoxy-3-methyl-6a,7,8,12b-tetrahydro-5H-benzo[a]phenanthridine;hydrochloride is sourced from PubChem (CID 86613423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).