N-(2,3-dihydro-1H-inden-2-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

C31H36N2O5 — CID 10962350

IUPACN-(2,3-dihydro-1H-inden-2-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCOc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)NC2Cc3ccccc3C2)cc1OC
InChIInChI=1S/C31H36N2O5/c1-35-27-10-9-20(14-28(27)36-2)13-26-25-18-30(38-4)29(37-3)17-23(25)11-12-33(26)19-31(34)32-24-15-21-7-5-6-8-22(21)16-24/h5-10,14,17-18,24,26H,11-13,15-16,19H2,1-4H3,(H,32,34)
InChIKeyRLJVDLOZEWOSAC-UHFFFAOYSA-N
MW516.64 g/mol
LogP4.15
Rot. Bonds9

About N-(2,3-dihydro-1H-inden-2-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide

N-(2,3-dihydro-1H-inden-2-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (PubChem CID 10962350) has the molecular formula C31H36N2O5 and a molecular weight of 516.64 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-2-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-2-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
PubChem CID10962350
Molecular FormulaC31H36N2O5
Molecular Weight516.64 g/mol
Exact Mass516.26
IUPAC NameN-(2,3-dihydro-1H-inden-2-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide
SMILESCOc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)NC2Cc3ccccc3C2)cc1OC
InChIInChI=1S/C31H36N2O5/c1-35-27-10-9-20(14-28(27)36-2)13-26-25-18-30(38-4)29(37-3)17-23(25)11-12-33(26)19-31(34)32-24-15-21-7-5-6-8-22(21)16-24/h5-10,14,17-18,24,26H,11-13,15-16,19H2,1-4H3,(H,32,34)
InChIKeyRLJVDLOZEWOSAC-UHFFFAOYSA-N
XLogP4.15
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.64
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2,3-dihydro-1H-inden-2-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-2-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The IUPAC name of N-(2,3-dihydro-1H-inden-2-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide (CID 10962350) is N-(2,3-dihydro-1H-inden-2-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-2-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The canonical SMILES for N-(2,3-dihydro-1H-inden-2-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is COc1ccc(CC2c3cc(OC)c(OC)cc3CCN2CC(=O)NC2Cc3ccccc3C2)cc1OC.
What is the InChIKey of N-(2,3-dihydro-1H-inden-2-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
The InChIKey is RLJVDLOZEWOSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N2O5/c1-35-27-10-9-20(14-28(27)36-2)13-26-25-18-30(38-4)29(37-3)17-23(25)11-12-33(26)19-31(34)32-24-15-21-7-5-6-8-22(21)16-24/h5-10,14,17-18,24,26H,11-13,15-16,19H2,1-4H3,(H,32,34).
What are the key properties of N-(2,3-dihydro-1H-inden-2-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide?
N-(2,3-dihydro-1H-inden-2-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide has a molecular weight of 516.64 g/mol, XLogP of 4.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-inden-2-yl)-2-[1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]acetamide is sourced from PubChem (CID 10962350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).