6-chloro-3-[(dimethylamino)methyl]-2-(2-methylpropyl)-4-phenylisoquinolin-1-one

C22H25ClN2O — CID 56679836

IUPAC6-chloro-3-[(dimethylamino)methyl]-2-(2-methylpropyl)-4-phenylisoquinolin-1-one
SMILESCC(C)Cn1c(CN(C)C)c(-c2ccccc2)c2cc(Cl)ccc2c1=O
InChIInChI=1S/C22H25ClN2O/c1-15(2)13-25-20(14-24(3)4)21(16-8-6-5-7-9-16)19-12-17(23)10-11-18(19)22(25)26/h5-12,15H,13-14H2,1-4H3
InChIKeyIXYIZMSSLYCESC-UHFFFAOYSA-N
MW368.91 g/mol
LogP5.04
Rot. Bonds5

About 6-chloro-3-[(dimethylamino)methyl]-2-(2-methylpropyl)-4-phenylisoquinolin-1-one

6-chloro-3-[(dimethylamino)methyl]-2-(2-methylpropyl)-4-phenylisoquinolin-1-one (PubChem CID 56679836) has the molecular formula C22H25ClN2O and a molecular weight of 368.91 g/mol. Its IUPAC name is 6-chloro-3-[(dimethylamino)methyl]-2-(2-methylpropyl)-4-phenylisoquinolin-1-one.

Molecular Properties

Compound Name6-chloro-3-[(dimethylamino)methyl]-2-(2-methylpropyl)-4-phenylisoquinolin-1-one
PubChem CID56679836
Molecular FormulaC22H25ClN2O
Molecular Weight368.91 g/mol
Exact Mass368.17
IUPAC Name6-chloro-3-[(dimethylamino)methyl]-2-(2-methylpropyl)-4-phenylisoquinolin-1-one
SMILESCC(C)Cn1c(CN(C)C)c(-c2ccccc2)c2cc(Cl)ccc2c1=O
InChIInChI=1S/C22H25ClN2O/c1-15(2)13-25-20(14-24(3)4)21(16-8-6-5-7-9-16)19-12-17(23)10-11-18(19)22(25)26/h5-12,15H,13-14H2,1-4H3
InChIKeyIXYIZMSSLYCESC-UHFFFAOYSA-N
XLogP5.04
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.91
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(dimethylamino)methyl]-2-(2-methylpropyl)-4-phenylisoquinolin-1-one?
The IUPAC name of 6-chloro-3-[(dimethylamino)methyl]-2-(2-methylpropyl)-4-phenylisoquinolin-1-one (CID 56679836) is 6-chloro-3-[(dimethylamino)methyl]-2-(2-methylpropyl)-4-phenylisoquinolin-1-one.
What is the SMILES notation for 6-chloro-3-[(dimethylamino)methyl]-2-(2-methylpropyl)-4-phenylisoquinolin-1-one?
The canonical SMILES for 6-chloro-3-[(dimethylamino)methyl]-2-(2-methylpropyl)-4-phenylisoquinolin-1-one is CC(C)Cn1c(CN(C)C)c(-c2ccccc2)c2cc(Cl)ccc2c1=O.
What is the InChIKey of 6-chloro-3-[(dimethylamino)methyl]-2-(2-methylpropyl)-4-phenylisoquinolin-1-one?
The InChIKey is IXYIZMSSLYCESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O/c1-15(2)13-25-20(14-24(3)4)21(16-8-6-5-7-9-16)19-12-17(23)10-11-18(19)22(25)26/h5-12,15H,13-14H2,1-4H3.
What are the key properties of 6-chloro-3-[(dimethylamino)methyl]-2-(2-methylpropyl)-4-phenylisoquinolin-1-one?
6-chloro-3-[(dimethylamino)methyl]-2-(2-methylpropyl)-4-phenylisoquinolin-1-one has a molecular weight of 368.91 g/mol, XLogP of 5.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(dimethylamino)methyl]-2-(2-methylpropyl)-4-phenylisoquinolin-1-one is sourced from PubChem (CID 56679836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).