ethane;methyl 3-[3-[[5-[(dimethylamino)methyl]isoquinolin-1-yl]methyl]phenyl]propanoate

C25H32N2O2 — CID 177030242

IUPACethane;methyl 3-[3-[[5-[(dimethylamino)methyl]isoquinolin-1-yl]methyl]phenyl]propanoate
SMILESCC.COC(=O)CCc1cccc(Cc2nccc3c(CN(C)C)cccc23)c1
InChIInChI=1S/C23H26N2O2.C2H6/c1-25(2)16-19-8-5-9-21-20(19)12-13-24-22(21)15-18-7-4-6-17(14-18)10-11-23(26)27-3;1-2/h4-9,12-14H,10-11,15-16H2,1-3H3;1-2H3
InChIKeyOQTVNWCILDEBEI-UHFFFAOYSA-N
MW392.54 g/mol
LogP5.02
Rot. Bonds7

About ethane;methyl 3-[3-[[5-[(dimethylamino)methyl]isoquinolin-1-yl]methyl]phenyl]propanoate

ethane;methyl 3-[3-[[5-[(dimethylamino)methyl]isoquinolin-1-yl]methyl]phenyl]propanoate (PubChem CID 177030242) has the molecular formula C25H32N2O2 and a molecular weight of 392.54 g/mol. Its IUPAC name is ethane;methyl 3-[3-[[5-[(dimethylamino)methyl]isoquinolin-1-yl]methyl]phenyl]propanoate.

Molecular Properties

Compound Nameethane;methyl 3-[3-[[5-[(dimethylamino)methyl]isoquinolin-1-yl]methyl]phenyl]propanoate
PubChem CID177030242
Molecular FormulaC25H32N2O2
Molecular Weight392.54 g/mol
Exact Mass392.25
IUPAC Nameethane;methyl 3-[3-[[5-[(dimethylamino)methyl]isoquinolin-1-yl]methyl]phenyl]propanoate
SMILESCC.COC(=O)CCc1cccc(Cc2nccc3c(CN(C)C)cccc23)c1
InChIInChI=1S/C23H26N2O2.C2H6/c1-25(2)16-19-8-5-9-21-20(19)12-13-24-22(21)15-18-7-4-6-17(14-18)10-11-23(26)27-3;1-2/h4-9,12-14H,10-11,15-16H2,1-3H3;1-2H3
InChIKeyOQTVNWCILDEBEI-UHFFFAOYSA-N
XLogP5.02
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethane;methyl 3-[3-[[5-[(dimethylamino)methyl]isoquinolin-1-yl]methyl]phenyl]propanoate with MolForge

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Related Compounds

methyl 3-[3-[[5-[(dimethylamino)methyl]isoquinolin-1-yl]methyl]phenyl]propanoate
CID 177029762
2,6-difluorobenzamide;methyl 3-[3-[[3-[(dimethylamino)methyl]-2,7-naphthyridin-1-yl]methyl]phenyl]propanoate
CID 177030423
3-[3-[[3-[(dimethylamino)methyl]-2,6-dimethoxyphenyl]methyl]phenyl]propanoic acid
CID 177030639
methyl 3-[3-(methylamino)phenyl]propanoate
CID 119082922
methyl 2-(5-methylisoquinolin-1-yl)acetate
CID 82575040
N,N-dimethyl-1-(1-propan-2-ylisoquinolin-5-yl)methanamine;ethane
CID 170589200
methyl 3-[2-[4-(dimethylamino)-2-pyridinyl]-4-pyridinyl]propanoate
CID 170630320
methyl 4-(3-methoxy-3-oxopropyl)pyridine-2-carboxylate
CID 170989297
2,6-difluorobenzamide;ethane;methyl 3-[3-[[3-[(E)-but-1-enyl]-6-[(dimethylamino)methyl]-4-[(Z)-prop-1-enyl]-2-pyridinyl]methyl]phenyl]propanoate
CID 177029734
3-(2-aminophenyl)-N-[[3-[(dimethylamino)methyl]phenyl]methyl]propanamide
CID 120612277
methyl 3-(8-aminonaphthalen-2-yl)propanoate
CID 167495420
methyl 3-[3-[[6-(piperidin-1-ylmethyl)isoquinolin-8-yl]methyl]phenyl]propanoate
CID 177029777

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-[3-[[5-[(dimethylamino)methyl]isoquinolin-1-yl]methyl]phenyl]propanoate?
The IUPAC name of ethane;methyl 3-[3-[[5-[(dimethylamino)methyl]isoquinolin-1-yl]methyl]phenyl]propanoate (CID 177030242) is ethane;methyl 3-[3-[[5-[(dimethylamino)methyl]isoquinolin-1-yl]methyl]phenyl]propanoate.
What is the SMILES notation for ethane;methyl 3-[3-[[5-[(dimethylamino)methyl]isoquinolin-1-yl]methyl]phenyl]propanoate?
The canonical SMILES for ethane;methyl 3-[3-[[5-[(dimethylamino)methyl]isoquinolin-1-yl]methyl]phenyl]propanoate is CC.COC(=O)CCc1cccc(Cc2nccc3c(CN(C)C)cccc23)c1.
What is the InChIKey of ethane;methyl 3-[3-[[5-[(dimethylamino)methyl]isoquinolin-1-yl]methyl]phenyl]propanoate?
The InChIKey is OQTVNWCILDEBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O2.C2H6/c1-25(2)16-19-8-5-9-21-20(19)12-13-24-22(21)15-18-7-4-6-17(14-18)10-11-23(26)27-3;1-2/h4-9,12-14H,10-11,15-16H2,1-3H3;1-2H3.
What are the key properties of ethane;methyl 3-[3-[[5-[(dimethylamino)methyl]isoquinolin-1-yl]methyl]phenyl]propanoate?
ethane;methyl 3-[3-[[5-[(dimethylamino)methyl]isoquinolin-1-yl]methyl]phenyl]propanoate has a molecular weight of 392.54 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-[3-[[5-[(dimethylamino)methyl]isoquinolin-1-yl]methyl]phenyl]propanoate is sourced from PubChem (CID 177030242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).