(3aR,9bR)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole

C26H34N2O3 — CID 10622156

IUPAC(3aR,9bR)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
SMILESCOc1cc2c(cc1OC)CN(CCN1C[C@@H]3CCc4c(OC)cccc4[C@@H]3C1)CC2
InChIInChI=1S/C26H34N2O3/c1-29-24-6-4-5-21-22(24)8-7-19-15-28(17-23(19)21)12-11-27-10-9-18-13-25(30-2)26(31-3)14-20(18)16-27/h4-6,13-14,19,23H,7-12,15-17H2,1-3H3/t19-,23+/m0/s1
InChIKeyWKPITOGUWYLINO-WMZHIEFXSA-N
MW422.57 g/mol
LogP3.73
Rot. Bonds6

About (3aR,9bR)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole

(3aR,9bR)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole (PubChem CID 10622156) has the molecular formula C26H34N2O3 and a molecular weight of 422.57 g/mol. Its IUPAC name is (3aR,9bR)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole.

Molecular Properties

Compound Name(3aR,9bR)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
PubChem CID10622156
Molecular FormulaC26H34N2O3
Molecular Weight422.57 g/mol
Exact Mass422.26
IUPAC Name(3aR,9bR)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole
SMILESCOc1cc2c(cc1OC)CN(CCN1C[C@@H]3CCc4c(OC)cccc4[C@@H]3C1)CC2
InChIInChI=1S/C26H34N2O3/c1-29-24-6-4-5-21-22(24)8-7-19-15-28(17-23(19)21)12-11-27-10-9-18-13-25(30-2)26(31-3)14-20(18)16-27/h4-6,13-14,19,23H,7-12,15-17H2,1-3H3/t19-,23+/m0/s1
InChIKeyWKPITOGUWYLINO-WMZHIEFXSA-N
XLogP3.73
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aR,9bR)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,9bR)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The IUPAC name of (3aR,9bR)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole (CID 10622156) is (3aR,9bR)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole.
What is the SMILES notation for (3aR,9bR)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The canonical SMILES for (3aR,9bR)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole is COc1cc2c(cc1OC)CN(CCN1C[C@@H]3CCc4c(OC)cccc4[C@@H]3C1)CC2.
What is the InChIKey of (3aR,9bR)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
The InChIKey is WKPITOGUWYLINO-WMZHIEFXSA-N. The full InChI is InChI=1S/C26H34N2O3/c1-29-24-6-4-5-21-22(24)8-7-19-15-28(17-23(19)21)12-11-27-10-9-18-13-25(30-2)26(31-3)14-20(18)16-27/h4-6,13-14,19,23H,7-12,15-17H2,1-3H3/t19-,23+/m0/s1.
What are the key properties of (3aR,9bR)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole?
(3aR,9bR)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole has a molecular weight of 422.57 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bR)-2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindole is sourced from PubChem (CID 10622156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).