[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone

C24H29NO3 — CID 9295714

IUPAC[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)ccc1OCc1ccccc1
InChIInChI=1S/C24H29NO3/c1-27-23-15-20(11-12-22(23)28-17-18-7-3-2-4-8-18)24(26)25-14-13-19-9-5-6-10-21(19)16-25/h2-4,7-8,11-12,15,19,21H,5-6,9-10,13-14,16-17H2,1H3/t19-,21+/m0/s1
InChIKeyDTMOQFBRVRHVMC-PZJWPPBQSA-N
MW379.50 g/mol
LogP4.93
Rot. Bonds5

About [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone

[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone (PubChem CID 9295714) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone.

Molecular Properties

Compound Name[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone
PubChem CID9295714
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Name[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone
SMILESCOc1cc(C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)ccc1OCc1ccccc1
InChIInChI=1S/C24H29NO3/c1-27-23-15-20(11-12-22(23)28-17-18-7-3-2-4-8-18)24(26)25-14-13-19-9-5-6-10-21(19)16-25/h2-4,7-8,11-12,15,19,21H,5-6,9-10,13-14,16-17H2,1H3/t19-,21+/m0/s1
InChIKeyDTMOQFBRVRHVMC-PZJWPPBQSA-N
XLogP4.93
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone with MolForge

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Related Compounds

[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone
CID 25486073
[(2S,6S)-2,6-dimethylmorpholin-4-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone
CID 41292535
(3,4-dimethoxyphenyl)-[3-(phenylmethoxymethyl)piperidin-1-yl]methanone
CID 90505153
[4-(3-methoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46413267
[2-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate
CID 76808693
imidazolidin-1-yl-(4-methoxy-3-phenylmethoxyphenyl)methanone
CID 145479370
2-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2,6-dimethoxyphenoxy]acetamide
CID 9490021
2-[4-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]-2,6-dimethoxyphenoxy]acetamide
CID 9490022
benzyl (4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 54127697
(3-methoxy-4-phenylmethoxyphenyl)-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methanone
CID 55975841
[3-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methanone;hydrochloride
CID 119486917
azepan-1-yl-(3-methoxy-4-phenylmethoxyphenyl)methanethione
CID 7369964

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone?
The IUPAC name of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone (CID 9295714) is [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone.
What is the SMILES notation for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone?
The canonical SMILES for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone is COc1cc(C(=O)N2CC[C@@H]3CCCC[C@@H]3C2)ccc1OCc1ccccc1.
What is the InChIKey of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone?
The InChIKey is DTMOQFBRVRHVMC-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H29NO3/c1-27-23-15-20(11-12-22(23)28-17-18-7-3-2-4-8-18)24(26)25-14-13-19-9-5-6-10-21(19)16-25/h2-4,7-8,11-12,15,19,21H,5-6,9-10,13-14,16-17H2,1H3/t19-,21+/m0/s1.
What are the key properties of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone?
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone has a molecular weight of 379.50 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone is sourced from PubChem (CID 9295714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).