[3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-4,5-dimethoxyphenyl](211At)astatine-211

C22H27AtN2O5 — CID 140876397

IUPAC[3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-4,5-dimethoxyphenyl](211At)astatine-211
SMILESCOc1cc2c(cc1OC)CN(CCNC(=O)c1cc([211At])cc(OC)c1OC)CC2
InChIInChI=1S/C22H27AtN2O5/c1-27-18-9-14-5-7-25(13-15(14)10-19(18)28-2)8-6-24-22(26)17-11-16(23)12-20(29-3)21(17)30-4/h9-12H,5-8,13H2,1-4H3,(H,24,26)/i23+1
InChIKeyQOELIFGESFKQFH-VSBQSISVSA-N
MW610.45 g/mol
LogP1.68
Rot. Bonds8

About [3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-4,5-dimethoxyphenyl](211At)astatine-211

[3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-4,5-dimethoxyphenyl](211At)astatine-211 (PubChem CID 140876397) has the molecular formula C22H27AtN2O5 and a molecular weight of 610.45 g/mol. Its IUPAC name is [3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-4,5-dimethoxyphenyl](211At)astatine-211.

Molecular Properties

Compound Name[3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-4,5-dimethoxyphenyl](211At)astatine-211
PubChem CID140876397
Molecular FormulaC22H27AtN2O5
Molecular Weight610.45 g/mol
Exact Mass610.18
IUPAC Name[3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-4,5-dimethoxyphenyl](211At)astatine-211
SMILESCOc1cc2c(cc1OC)CN(CCNC(=O)c1cc([211At])cc(OC)c1OC)CC2
InChIInChI=1S/C22H27AtN2O5/c1-27-18-9-14-5-7-25(13-15(14)10-19(18)28-2)8-6-24-22(26)17-11-16(23)12-20(29-3)21(17)30-4/h9-12H,5-8,13H2,1-4H3,(H,24,26)/i23+1
InChIKeyQOELIFGESFKQFH-VSBQSISVSA-N
XLogP1.68
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.45
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-iodo-2,3-dimethoxybenzamide
CID 25184874
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dimethoxy-5-tributylstannylbenzamide
CID 140876394
5-bromo-N-[4-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)butyl]-2,3-dimethoxybenzamide
CID 53326540
[3-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]-4-(2-fluoroethoxy)phenyl](211At)astatine-211
CID 140876390
2-(5-chloro-2-methoxyphenyl)-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]acetamide
CID 87008728
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 87008744
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-(18F)fluoroethoxy)-3-(hydroxymethyl)-5-iodo(18F)benzamide
CID 58444227
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-3-methyl-6-propan-2-yl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 87040944
cis-(1R,2S)-2-amino-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclopentane-1-carboxamide
CID 124689815
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-hydroxyethoxy)-5-methylbenzamide
CID 16737767
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-4-(5-methyl-3,4-dihydropyrazol-2-yl)benzamide
CID 87040971
6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)hexan-3-one
CID 106801127

Frequently Asked Questions

What is the IUPAC name of [3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-4,5-dimethoxyphenyl](211At)astatine-211?
The IUPAC name of [3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-4,5-dimethoxyphenyl](211At)astatine-211 (CID 140876397) is [3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-4,5-dimethoxyphenyl](211At)astatine-211.
What is the SMILES notation for [3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-4,5-dimethoxyphenyl](211At)astatine-211?
The canonical SMILES for [3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-4,5-dimethoxyphenyl](211At)astatine-211 is COc1cc2c(cc1OC)CN(CCNC(=O)c1cc([211At])cc(OC)c1OC)CC2.
What is the InChIKey of [3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-4,5-dimethoxyphenyl](211At)astatine-211?
The InChIKey is QOELIFGESFKQFH-VSBQSISVSA-N. The full InChI is InChI=1S/C22H27AtN2O5/c1-27-18-9-14-5-7-25(13-15(14)10-19(18)28-2)8-6-24-22(26)17-11-16(23)12-20(29-3)21(17)30-4/h9-12H,5-8,13H2,1-4H3,(H,24,26)/i23+1.
What are the key properties of [3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-4,5-dimethoxyphenyl](211At)astatine-211?
[3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-4,5-dimethoxyphenyl](211At)astatine-211 has a molecular weight of 610.45 g/mol, XLogP of 1.68, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-4,5-dimethoxyphenyl](211At)astatine-211 is sourced from PubChem (CID 140876397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).