[6-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(3-methoxyphenyl)-1H-pyrrol-3-yl]methanone;2,2,2-trifluoroacetic acid

C26H28F3N3O4 — CID 166363842

IUPAC[6-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(3-methoxyphenyl)-1H-pyrrol-3-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(-c2c[nH]cc2C(=O)N2CCc3cc(CN(C)C)ccc3C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27N3O2.C2HF3O2/c1-26(2)15-17-7-8-20-16-27(10-9-18(20)11-17)24(28)23-14-25-13-22(23)19-5-4-6-21(12-19)29-3;3-2(4,5)1(6)7/h4-8,11-14,25H,9-10,15-16H2,1-3H3;(H,6,7)
InChIKeyXPJXMDSKOBCARN-UHFFFAOYSA-N
MW503.52 g/mol
LogP4.58
Rot. Bonds5

About [6-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(3-methoxyphenyl)-1H-pyrrol-3-yl]methanone;2,2,2-trifluoroacetic acid

[6-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(3-methoxyphenyl)-1H-pyrrol-3-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 166363842) has the molecular formula C26H28F3N3O4 and a molecular weight of 503.52 g/mol. Its IUPAC name is [6-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(3-methoxyphenyl)-1H-pyrrol-3-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[6-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(3-methoxyphenyl)-1H-pyrrol-3-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID166363842
Molecular FormulaC26H28F3N3O4
Molecular Weight503.52 g/mol
Exact Mass503.20
IUPAC Name[6-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(3-methoxyphenyl)-1H-pyrrol-3-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCOc1cccc(-c2c[nH]cc2C(=O)N2CCc3cc(CN(C)C)ccc3C2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H27N3O2.C2HF3O2/c1-26(2)15-17-7-8-20-16-27(10-9-18(20)11-17)24(28)23-14-25-13-22(23)19-5-4-6-21(12-19)29-3;3-2(4,5)1(6)7/h4-8,11-14,25H,9-10,15-16H2,1-3H3;(H,6,7)
InChIKeyXPJXMDSKOBCARN-UHFFFAOYSA-N
XLogP4.58
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.52
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [6-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(3-methoxyphenyl)-1H-pyrrol-3-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [6-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(3-methoxyphenyl)-1H-pyrrol-3-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [6-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(3-methoxyphenyl)-1H-pyrrol-3-yl]methanone;2,2,2-trifluoroacetic acid (CID 166363842) is [6-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(3-methoxyphenyl)-1H-pyrrol-3-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [6-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(3-methoxyphenyl)-1H-pyrrol-3-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [6-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(3-methoxyphenyl)-1H-pyrrol-3-yl]methanone;2,2,2-trifluoroacetic acid is COc1cccc(-c2c[nH]cc2C(=O)N2CCc3cc(CN(C)C)ccc3C2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of [6-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(3-methoxyphenyl)-1H-pyrrol-3-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is XPJXMDSKOBCARN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2.C2HF3O2/c1-26(2)15-17-7-8-20-16-27(10-9-18(20)11-17)24(28)23-14-25-13-22(23)19-5-4-6-21(12-19)29-3;3-2(4,5)1(6)7/h4-8,11-14,25H,9-10,15-16H2,1-3H3;(H,6,7).
What are the key properties of [6-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(3-methoxyphenyl)-1H-pyrrol-3-yl]methanone;2,2,2-trifluoroacetic acid?
[6-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(3-methoxyphenyl)-1H-pyrrol-3-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 503.52 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-[4-(3-methoxyphenyl)-1H-pyrrol-3-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166363842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).