2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C26H32N2O5 — CID 26520957

IUPAC2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)CN1CCC[C@H]1c1ccc3c(c1)OCCCO3)CC2
InChIInChI=1S/C26H32N2O5/c1-30-23-13-18-8-10-28(16-20(18)15-24(23)31-2)26(29)17-27-9-3-5-21(27)19-6-7-22-25(14-19)33-12-4-11-32-22/h6-7,13-15,21H,3-5,8-12,16-17H2,1-2H3/t21-/m0/s1
InChIKeyIKHHLXPEBHJBIX-NRFANRHFSA-N
MW452.55 g/mol
LogP3.59
Rot. Bonds5

About 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 26520957) has the molecular formula C26H32N2O5 and a molecular weight of 452.55 g/mol. Its IUPAC name is 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID26520957
Molecular FormulaC26H32N2O5
Molecular Weight452.55 g/mol
Exact Mass452.23
IUPAC Name2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)CN1CCC[C@H]1c1ccc3c(c1)OCCCO3)CC2
InChIInChI=1S/C26H32N2O5/c1-30-23-13-18-8-10-28(16-20(18)15-24(23)31-2)26(29)17-27-9-3-5-21(27)19-6-7-22-25(14-19)33-12-4-11-32-22/h6-7,13-15,21H,3-5,8-12,16-17H2,1-2H3/t21-/m0/s1
InChIKeyIKHHLXPEBHJBIX-NRFANRHFSA-N
XLogP3.59
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-[(1R)-1-(2-methoxyphenyl)ethyl]acetamide
CID 26520991
N-(3-chloro-4-methoxyphenyl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
CID 9434649
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 39996942
2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
CID 9445381
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 25388525
2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 25362321
1-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetyl]imidazolidin-2-one
CID 9403024
1-[4-[(2R)-3-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 51725440
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-methyl-N-propan-2-ylacetamide
CID 86908492
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-6,7-dimethoxy-N'-methyl-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 111269715
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 17495586
N-(3-chloro-4-methoxyphenyl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 46802170

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 26520957) is 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is COc1cc2c(cc1OC)CN(C(=O)CN1CCC[C@H]1c1ccc3c(c1)OCCCO3)CC2.
What is the InChIKey of 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is IKHHLXPEBHJBIX-NRFANRHFSA-N. The full InChI is InChI=1S/C26H32N2O5/c1-30-23-13-18-8-10-28(16-20(18)15-24(23)31-2)26(29)17-27-9-3-5-21(27)19-6-7-22-25(14-19)33-12-4-11-32-22/h6-7,13-15,21H,3-5,8-12,16-17H2,1-2H3/t21-/m0/s1.
What are the key properties of 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 452.55 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 26520957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).