[4-(aminomethyl)-6,7-dimethoxyisoquinolin-1-yl]-(3-propan-2-yloxyphenyl)methanone;2,2,2-trifluoroacetic acid

C24H25F3N2O6 — CID 22048307

IUPAC[4-(aminomethyl)-6,7-dimethoxyisoquinolin-1-yl]-(3-propan-2-yloxyphenyl)methanone;2,2,2-trifluoroacetic acid
SMILESCOc1cc2c(CN)cnc(C(=O)c3cccc(OC(C)C)c3)c2cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N2O4.C2HF3O2/c1-13(2)28-16-7-5-6-14(8-16)22(25)21-18-10-20(27-4)19(26-3)9-17(18)15(11-23)12-24-21;3-2(4,5)1(6)7/h5-10,12-13H,11,23H2,1-4H3;(H,6,7)
InChIKeyKMBAFKPBWKWNJX-UHFFFAOYSA-N
MW494.47 g/mol
LogP4.36
Rot. Bonds7

About [4-(aminomethyl)-6,7-dimethoxyisoquinolin-1-yl]-(3-propan-2-yloxyphenyl)methanone;2,2,2-trifluoroacetic acid

[4-(aminomethyl)-6,7-dimethoxyisoquinolin-1-yl]-(3-propan-2-yloxyphenyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 22048307) has the molecular formula C24H25F3N2O6 and a molecular weight of 494.47 g/mol. Its IUPAC name is [4-(aminomethyl)-6,7-dimethoxyisoquinolin-1-yl]-(3-propan-2-yloxyphenyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-(aminomethyl)-6,7-dimethoxyisoquinolin-1-yl]-(3-propan-2-yloxyphenyl)methanone;2,2,2-trifluoroacetic acid
PubChem CID22048307
Molecular FormulaC24H25F3N2O6
Molecular Weight494.47 g/mol
Exact Mass494.17
IUPAC Name[4-(aminomethyl)-6,7-dimethoxyisoquinolin-1-yl]-(3-propan-2-yloxyphenyl)methanone;2,2,2-trifluoroacetic acid
SMILESCOc1cc2c(CN)cnc(C(=O)c3cccc(OC(C)C)c3)c2cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N2O4.C2HF3O2/c1-13(2)28-16-7-5-6-14(8-16)22(25)21-18-10-20(27-4)19(26-3)9-17(18)15(11-23)12-24-21;3-2(4,5)1(6)7/h5-10,12-13H,11,23H2,1-4H3;(H,6,7)
InChIKeyKMBAFKPBWKWNJX-UHFFFAOYSA-N
XLogP4.36
TPSA120.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.47
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)-6,7-dimethoxyisoquinolin-1-yl]-(3-propan-2-yloxyphenyl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-(aminomethyl)-6,7-dimethoxyisoquinolin-1-yl]-(3-propan-2-yloxyphenyl)methanone;2,2,2-trifluoroacetic acid (CID 22048307) is [4-(aminomethyl)-6,7-dimethoxyisoquinolin-1-yl]-(3-propan-2-yloxyphenyl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-(aminomethyl)-6,7-dimethoxyisoquinolin-1-yl]-(3-propan-2-yloxyphenyl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-(aminomethyl)-6,7-dimethoxyisoquinolin-1-yl]-(3-propan-2-yloxyphenyl)methanone;2,2,2-trifluoroacetic acid is COc1cc2c(CN)cnc(C(=O)c3cccc(OC(C)C)c3)c2cc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of [4-(aminomethyl)-6,7-dimethoxyisoquinolin-1-yl]-(3-propan-2-yloxyphenyl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is KMBAFKPBWKWNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4.C2HF3O2/c1-13(2)28-16-7-5-6-14(8-16)22(25)21-18-10-20(27-4)19(26-3)9-17(18)15(11-23)12-24-21;3-2(4,5)1(6)7/h5-10,12-13H,11,23H2,1-4H3;(H,6,7).
What are the key properties of [4-(aminomethyl)-6,7-dimethoxyisoquinolin-1-yl]-(3-propan-2-yloxyphenyl)methanone;2,2,2-trifluoroacetic acid?
[4-(aminomethyl)-6,7-dimethoxyisoquinolin-1-yl]-(3-propan-2-yloxyphenyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 494.47 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)-6,7-dimethoxyisoquinolin-1-yl]-(3-propan-2-yloxyphenyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 22048307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).