N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dimethoxy-5-tributylstannylbenzamide

C36H58N2O5Sn — CID 140876394

IUPACN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dimethoxy-5-tributylstannylbenzamide
SMILESCCCC[Sn](CCCC)(CCCC)c1cc(OC)c(OC)c(C(=O)NCCCCN2CCc3cc(OC)c(OC)cc3C2)c1
InChIInChI=1S/C24H31N2O5.3C4H9.Sn/c1-28-20-9-7-8-19(23(20)31-4)24(27)25-11-5-6-12-26-13-10-17-14-21(29-2)22(30-3)15-18(17)16-26;3*1-3-4-2;/h8-9,14-15H,5-6,10-13,16H2,1-4H3,(H,25,27);3*1,3-4H2,2H3;
InChIKeySBVIXTJOUBGUCF-UHFFFAOYSA-N
MW717.58 g/mol
LogP7.35
Rot. Bonds20

About N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dimethoxy-5-tributylstannylbenzamide

N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dimethoxy-5-tributylstannylbenzamide (PubChem CID 140876394) has the molecular formula C36H58N2O5Sn and a molecular weight of 717.58 g/mol. Its IUPAC name is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dimethoxy-5-tributylstannylbenzamide.

Molecular Properties

Compound NameN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dimethoxy-5-tributylstannylbenzamide
PubChem CID140876394
Molecular FormulaC36H58N2O5Sn
Molecular Weight717.58 g/mol
Exact Mass718.34
IUPAC NameN-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dimethoxy-5-tributylstannylbenzamide
SMILESCCCC[Sn](CCCC)(CCCC)c1cc(OC)c(OC)c(C(=O)NCCCCN2CCc3cc(OC)c(OC)cc3C2)c1
InChIInChI=1S/C24H31N2O5.3C4H9.Sn/c1-28-20-9-7-8-19(23(20)31-4)24(27)25-11-5-6-12-26-13-10-17-14-21(29-2)22(30-3)15-18(17)16-26;3*1-3-4-2;/h8-9,14-15H,5-6,10-13,16H2,1-4H3,(H,25,27);3*1,3-4H2,2H3;
InChIKeySBVIXTJOUBGUCF-UHFFFAOYSA-N
XLogP7.35
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.58
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(fluoromethoxy)-3-methoxy-5-tributylstannylbenzamide
CID 59167010
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-iodo-2,3-dimethoxybenzamide
CID 25184874
[3-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethylcarbamoyl]-4,5-dimethoxyphenyl](211At)astatine-211
CID 140876397
5-bromo-N-[4-(7,8-dimethoxy-1,3,4,5-tetrahydro-2-benzazepin-2-yl)butyl]-2,3-dimethoxybenzamide
CID 53326540
N-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-2-(fluoromethoxy)-3-(hydroxymethyl)-5-tributylstannylbenzamide
CID 58444225
6,7-dimethoxy-2-pentyl-3,4-dihydro-1H-isoquinoline
CID 22673
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-hydroxyethoxy)-5-methylbenzamide
CID 16737767
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
[3-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butylcarbamoyl]-4-(2-fluoroethoxy)phenyl](211At)astatine-211
CID 140876390
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-hydroxyethoxy)-5-iodobenzamide
CID 16737928
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]butan-1-amine
CID 62573755
5-bromo-N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2-(2-(18F)fluoroethoxy)(18F)benzamide
CID 16737193

Frequently Asked Questions

What is the IUPAC name of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dimethoxy-5-tributylstannylbenzamide?
The IUPAC name of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dimethoxy-5-tributylstannylbenzamide (CID 140876394) is N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dimethoxy-5-tributylstannylbenzamide.
What is the SMILES notation for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dimethoxy-5-tributylstannylbenzamide?
The canonical SMILES for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dimethoxy-5-tributylstannylbenzamide is CCCC[Sn](CCCC)(CCCC)c1cc(OC)c(OC)c(C(=O)NCCCCN2CCc3cc(OC)c(OC)cc3C2)c1.
What is the InChIKey of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dimethoxy-5-tributylstannylbenzamide?
The InChIKey is SBVIXTJOUBGUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N2O5.3C4H9.Sn/c1-28-20-9-7-8-19(23(20)31-4)24(27)25-11-5-6-12-26-13-10-17-14-21(29-2)22(30-3)15-18(17)16-26;3*1-3-4-2;/h8-9,14-15H,5-6,10-13,16H2,1-4H3,(H,25,27);3*1,3-4H2,2H3;.
What are the key properties of N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dimethoxy-5-tributylstannylbenzamide?
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dimethoxy-5-tributylstannylbenzamide has a molecular weight of 717.58 g/mol, XLogP of 7.35, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butyl]-2,3-dimethoxy-5-tributylstannylbenzamide is sourced from PubChem (CID 140876394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).