2,4-dichloro-N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]benzamide

C23H23Cl2N3O2 — CID 59579300

IUPAC2,4-dichloro-N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]benzamide
SMILESCN1CCC(Cn2ccc3c(NC(=O)c4ccc(Cl)cc4Cl)cccc3c2=O)CC1
InChIInChI=1S/C23H23Cl2N3O2/c1-27-10-7-15(8-11-27)14-28-12-9-17-18(23(28)30)3-2-4-21(17)26-22(29)19-6-5-16(24)13-20(19)25/h2-6,9,12-13,15H,7-8,10-11,14H2,1H3,(H,26,29)
InChIKeyAXULHPBQECPNOT-UHFFFAOYSA-N
MW444.36 g/mol
LogP4.90
Rot. Bonds4

About 2,4-dichloro-N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]benzamide

2,4-dichloro-N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]benzamide (PubChem CID 59579300) has the molecular formula C23H23Cl2N3O2 and a molecular weight of 444.36 g/mol. Its IUPAC name is 2,4-dichloro-N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]benzamide.

Molecular Properties

Compound Name2,4-dichloro-N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]benzamide
PubChem CID59579300
Molecular FormulaC23H23Cl2N3O2
Molecular Weight444.36 g/mol
Exact Mass443.12
IUPAC Name2,4-dichloro-N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]benzamide
SMILESCN1CCC(Cn2ccc3c(NC(=O)c4ccc(Cl)cc4Cl)cccc3c2=O)CC1
InChIInChI=1S/C23H23Cl2N3O2/c1-27-10-7-15(8-11-27)14-28-12-9-17-18(23(28)30)3-2-4-21(17)26-22(29)19-6-5-16(24)13-20(19)25/h2-6,9,12-13,15H,7-8,10-11,14H2,1H3,(H,26,29)
InChIKeyAXULHPBQECPNOT-UHFFFAOYSA-N
XLogP4.90
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,4S)-N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]bicyclo[2.2.1]heptane-2-carboxamide
CID 59579458
N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]-4-phenylbutanamide
CID 59579525
5-chloro-N-[2-(2-methoxyethyl)-1-oxoisoquinolin-5-yl]-2-methylbenzamide
CID 59579446
4-chloro-N-[2-(2-hydroxy-2-methylpropyl)-1-oxoisoquinolin-5-yl]-2-methylbenzamide
CID 52914584
2,4-dichloro-N-[2-(4-methylpiperidin-1-yl)phenyl]benzamide
CID 3478464
3,5-dichloro-N-[2-(2-hydroxy-2-methylpropyl)-1-oxoisoquinolin-5-yl]benzamide
CID 59515889
2-(3,5-dimethoxyphenyl)-N-[2-(oxan-4-ylmethyl)-1-oxoisoquinolin-5-yl]acetamide
CID 59579394
4-chloro-3-methyl-N-[1-oxo-2-[3-(2-oxopyrrolidin-1-yl)propyl]isoquinolin-5-yl]benzamide
CID 59579808
2-chloro-4-fluoro-N-[2-fluoro-3-[(1-methylpiperidin-4-yl)amino]phenyl]benzamide
CID 58997345
N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]naphthalen-1-yl]-2,4-dichlorobenzamide
CID 11691513
2,4-dichloro-N-[3-methyl-4-(3-methyl-2-oxoimidazolidin-1-yl)quinolin-8-yl]benzamide
CID 139782354
2-chloro-N-[2-(2-hydroxypropyl)-1-oxoisoquinolin-5-yl]-3-methylbenzamide
CID 59515904

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]benzamide?
The IUPAC name of 2,4-dichloro-N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]benzamide (CID 59579300) is 2,4-dichloro-N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]benzamide.
What is the SMILES notation for 2,4-dichloro-N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]benzamide?
The canonical SMILES for 2,4-dichloro-N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]benzamide is CN1CCC(Cn2ccc3c(NC(=O)c4ccc(Cl)cc4Cl)cccc3c2=O)CC1.
What is the InChIKey of 2,4-dichloro-N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]benzamide?
The InChIKey is AXULHPBQECPNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O2/c1-27-10-7-15(8-11-27)14-28-12-9-17-18(23(28)30)3-2-4-21(17)26-22(29)19-6-5-16(24)13-20(19)25/h2-6,9,12-13,15H,7-8,10-11,14H2,1H3,(H,26,29).
What are the key properties of 2,4-dichloro-N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]benzamide?
2,4-dichloro-N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]benzamide has a molecular weight of 444.36 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[2-[(1-methylpiperidin-4-yl)methyl]-1-oxoisoquinolin-5-yl]benzamide is sourced from PubChem (CID 59579300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).