(4aR,8aR)-6-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine

C20H32N2O3 — CID 97153651

IUPAC(4aR,8aR)-6-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
SMILESCCOc1c(OC)cc(CN2CC[C@@H]3[C@H](CCCN3C)C2)cc1OC
InChIInChI=1S/C20H32N2O3/c1-5-25-20-18(23-3)11-15(12-19(20)24-4)13-22-10-8-17-16(14-22)7-6-9-21(17)2/h11-12,16-17H,5-10,13-14H2,1-4H3/t16-,17-/m1/s1
InChIKeyMHXGFRYENPQOEG-IAGOWNOFSA-N
MW348.49 g/mol
LogP3.02
Rot. Bonds6

About (4aR,8aR)-6-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine

(4aR,8aR)-6-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine (PubChem CID 97153651) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is (4aR,8aR)-6-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine.

Molecular Properties

Compound Name(4aR,8aR)-6-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
PubChem CID97153651
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Name(4aR,8aR)-6-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
SMILESCCOc1c(OC)cc(CN2CC[C@@H]3[C@H](CCCN3C)C2)cc1OC
InChIInChI=1S/C20H32N2O3/c1-5-25-20-18(23-3)11-15(12-19(20)24-4)13-22-10-8-17-16(14-22)7-6-9-21(17)2/h11-12,16-17H,5-10,13-14H2,1-4H3/t16-,17-/m1/s1
InChIKeyMHXGFRYENPQOEG-IAGOWNOFSA-N
XLogP3.02
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4aR,8aR)-6-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine with MolForge

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Related Compounds

2-methoxy-5-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]aniline
CID 81199147
1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-3-ol
CID 2838185
N-methyl-1-[4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]phenyl]methanamine
CID 81194985
N-ethyl-2-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]pyridin-4-amine
CID 81200136
1-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 122041009
6-[(4-chloro-6-methylpyrimidin-2-yl)methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 81199970
[3-methyl-4-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]phenyl]methanamine
CID 114478897
3-[(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)methyl]benzenecarboximidamide
CID 81198749
6-[(5-bromo-2-pyridinyl)methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine
CID 115722974
1-[1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]pyrrolidin-3-yl]piperazine;hydrochloride
CID 120967766
3-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-ethylpiperidin-4-ol
CID 110537452
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-ylmethyl)-2-methoxyphenol
CID 82981625

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-6-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The IUPAC name of (4aR,8aR)-6-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine (CID 97153651) is (4aR,8aR)-6-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine.
What is the SMILES notation for (4aR,8aR)-6-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The canonical SMILES for (4aR,8aR)-6-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine is CCOc1c(OC)cc(CN2CC[C@@H]3[C@H](CCCN3C)C2)cc1OC.
What is the InChIKey of (4aR,8aR)-6-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
The InChIKey is MHXGFRYENPQOEG-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-5-25-20-18(23-3)11-15(12-19(20)24-4)13-22-10-8-17-16(14-22)7-6-9-21(17)2/h11-12,16-17H,5-10,13-14H2,1-4H3/t16-,17-/m1/s1.
What are the key properties of (4aR,8aR)-6-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine?
(4aR,8aR)-6-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine has a molecular weight of 348.49 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-6-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine is sourced from PubChem (CID 97153651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).