1-(7,8-dimethoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)-2-(2-methoxyphenyl)ethanone

C23H27NO4 — CID 70380773

IUPAC1-(7,8-dimethoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)-2-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1CC(=O)N1CC2CCc3cc(OC)c(OC)cc3C2C1
InChIInChI=1S/C23H27NO4/c1-26-20-7-5-4-6-16(20)11-23(25)24-13-17-9-8-15-10-21(27-2)22(28-3)12-18(15)19(17)14-24/h4-7,10,12,17,19H,8-9,11,13-14H2,1-3H3
InChIKeyTWPDQUFFFDWAIP-UHFFFAOYSA-N
MW381.47 g/mol
LogP3.44
Rot. Bonds5

About 1-(7,8-dimethoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)-2-(2-methoxyphenyl)ethanone

1-(7,8-dimethoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)-2-(2-methoxyphenyl)ethanone (PubChem CID 70380773) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 1-(7,8-dimethoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)-2-(2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(7,8-dimethoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)-2-(2-methoxyphenyl)ethanone
PubChem CID70380773
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name1-(7,8-dimethoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)-2-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1CC(=O)N1CC2CCc3cc(OC)c(OC)cc3C2C1
InChIInChI=1S/C23H27NO4/c1-26-20-7-5-4-6-16(20)11-23(25)24-13-17-9-8-15-10-21(27-2)22(28-3)12-18(15)19(17)14-24/h4-7,10,12,17,19H,8-9,11,13-14H2,1-3H3
InChIKeyTWPDQUFFFDWAIP-UHFFFAOYSA-N
XLogP3.44
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-amino-5-methylpiperidin-1-yl)-2-(2-methoxyphenyl)ethanone
CID 79993746
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 81469940
1-(4-bromopiperidin-1-yl)-2-(2-methoxyphenyl)ethanone
CID 80661576
N-(5,6-dimethoxy-2,3-dihydro-1H-inden-1-yl)-3-(2-methoxyphenyl)propanamide
CID 110399723
1-[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 72849634
1-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]-2-(2-methoxyphenyl)ethanone;hydrochloride
CID 121017192
2-(2-methoxyphenyl)-1-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]ethanone
CID 95616146
2-(2-methoxyphenyl)-1-[(3R)-3-pyrrolidin-1-ylazepan-1-yl]ethanone
CID 95616147
1-[2-(6-tert-butylpyridazin-3-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(2-methoxyphenyl)ethanone
CID 146080476
3-[(3S)-1-[2-(2-methoxyphenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124685255
1-[(4aR,8aR)-1-(5-acetylthiophene-2-carbonyl)-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone
CID 26332610
(3aS,6aR)-5-[3-(2-methoxyphenyl)propanoyl]-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3-one
CID 162635194

Frequently Asked Questions

What is the IUPAC name of 1-(7,8-dimethoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)-2-(2-methoxyphenyl)ethanone?
The IUPAC name of 1-(7,8-dimethoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)-2-(2-methoxyphenyl)ethanone (CID 70380773) is 1-(7,8-dimethoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)-2-(2-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(7,8-dimethoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)-2-(2-methoxyphenyl)ethanone?
The canonical SMILES for 1-(7,8-dimethoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)-2-(2-methoxyphenyl)ethanone is COc1ccccc1CC(=O)N1CC2CCc3cc(OC)c(OC)cc3C2C1.
What is the InChIKey of 1-(7,8-dimethoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)-2-(2-methoxyphenyl)ethanone?
The InChIKey is TWPDQUFFFDWAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-26-20-7-5-4-6-16(20)11-23(25)24-13-17-9-8-15-10-21(27-2)22(28-3)12-18(15)19(17)14-24/h4-7,10,12,17,19H,8-9,11,13-14H2,1-3H3.
What are the key properties of 1-(7,8-dimethoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)-2-(2-methoxyphenyl)ethanone?
1-(7,8-dimethoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)-2-(2-methoxyphenyl)ethanone has a molecular weight of 381.47 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7,8-dimethoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl)-2-(2-methoxyphenyl)ethanone is sourced from PubChem (CID 70380773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).