5-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]isoquinoline

C20H26N2O2 — CID 119069872

IUPAC5-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]isoquinoline
SMILESCO[C@@H]1CC[C@@]2(OC)CCN(Cc3cccc4cnccc34)[C@H]2C1
InChIInChI=1S/C20H26N2O2/c1-23-17-6-8-20(24-2)9-11-22(19(20)12-17)14-16-5-3-4-15-13-21-10-7-18(15)16/h3-5,7,10,13,17,19H,6,8-9,11-12,14H2,1-2H3/t17-,19+,20-/m1/s1
InChIKeyNNZAIOFWRAVFGR-YZGWKJHDSA-N
MW326.44 g/mol
LogP3.39
Rot. Bonds4

About 5-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]isoquinoline

5-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]isoquinoline (PubChem CID 119069872) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is 5-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]isoquinoline.

Molecular Properties

Compound Name5-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]isoquinoline
PubChem CID119069872
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Name5-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]isoquinoline
SMILESCO[C@@H]1CC[C@@]2(OC)CCN(Cc3cccc4cnccc34)[C@H]2C1
InChIInChI=1S/C20H26N2O2/c1-23-17-6-8-20(24-2)9-11-22(19(20)12-17)14-16-5-3-4-15-13-21-10-7-18(15)16/h3-5,7,10,13,17,19H,6,8-9,11-12,14H2,1-2H3/t17-,19+,20-/m1/s1
InChIKeyNNZAIOFWRAVFGR-YZGWKJHDSA-N
XLogP3.39
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

rel-(3aS,5R,6R,7aR)-6-methoxy-N,N-dimethyl-2-[8-(trifluoromethyl)-4-quinolinyl]octahydro-1H-isoindol-5-amine
CID 172666377
12-isoquinolin-7-yl-N,N-bis(2-methoxyethyl)-15-methyl-19-oxatetracyclo[14.2.1.01,6.08,16]nonadeca-6,8-dien-3-amine
CID 123406826
(1R,8Z,15S,16S)-12-isoquinolin-7-yl-N,N-bis(2-methoxyethyl)-15-methyl-19-oxatetracyclo[14.2.1.01,6.08,16]nonadeca-6,8-dien-3-amine
CID 138716746
(1R,8Z,15S,16S)-12-isoquinolin-7-yl-N-(2-methoxyethyl)-N,15-dimethyl-19-oxatetracyclo[14.2.1.01,6.08,16]nonadeca-6,8-dien-3-amine
CID 138716774
N-(isoquinolin-5-ylmethyl)-1-(oxolan-2-yl)ethanamine
CID 62824427
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(isoquinolin-5-yl)methanamine
CID 79095656
1-isoquinolin-5-yl-N-methyl-1-(2-methyloxolan-2-yl)methanamine
CID 80174308
N-(isoquinolin-5-ylmethyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 80715445
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl(isoquinolin-8-yl)methanamine
CID 103143671
N-(isoquinolin-6-ylmethyl)-1-(oxolan-2-yl)ethanamine
CID 107037733
N-(isoquinolin-6-ylmethyl)-7-oxabicyclo[2.2.1]heptan-2-amine
CID 107038649
rac-(3aR,6R,7aS)-3a-methoxy-1-(3-pyridin-3-ylpropyl)octahydro-1H-indol-6-ol
CID 118770127

Frequently Asked Questions

What is the IUPAC name of 5-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]isoquinoline?
The IUPAC name of 5-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]isoquinoline (CID 119069872) is 5-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]isoquinoline.
What is the SMILES notation for 5-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]isoquinoline?
The canonical SMILES for 5-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]isoquinoline is CO[C@@H]1CC[C@@]2(OC)CCN(Cc3cccc4cnccc34)[C@H]2C1.
What is the InChIKey of 5-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]isoquinoline?
The InChIKey is NNZAIOFWRAVFGR-YZGWKJHDSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-23-17-6-8-20(24-2)9-11-22(19(20)12-17)14-16-5-3-4-15-13-21-10-7-18(15)16/h3-5,7,10,13,17,19H,6,8-9,11-12,14H2,1-2H3/t17-,19+,20-/m1/s1.
What are the key properties of 5-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]isoquinoline?
5-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]isoquinoline has a molecular weight of 326.44 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3aR,6R,7aS)-3a,6-dimethoxy-3,4,5,6,7,7a-hexahydro-2H-indol-1-yl]methyl]isoquinoline is sourced from PubChem (CID 119069872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).