6-[[1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one

C21H21Cl2N3O — CID 68591678

IUPAC6-[[1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(NC3CCCN(Cc4ccc(Cl)cc4Cl)C3)ccc12
InChIInChI=1S/C21H21Cl2N3O/c22-16-4-3-15(20(23)11-16)12-26-9-1-2-18(13-26)25-17-5-6-19-14(10-17)7-8-24-21(19)27/h3-8,10-11,18,25H,1-2,9,12-13H2,(H,24,27)
InChIKeyZQZPUURGPVPVKF-UHFFFAOYSA-N
MW402.33 g/mol
LogP4.91
Rot. Bonds4

About 6-[[1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one

6-[[1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one (PubChem CID 68591678) has the molecular formula C21H21Cl2N3O and a molecular weight of 402.33 g/mol. Its IUPAC name is 6-[[1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6-[[1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one
PubChem CID68591678
Molecular FormulaC21H21Cl2N3O
Molecular Weight402.33 g/mol
Exact Mass401.11
IUPAC Name6-[[1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one
SMILESO=c1[nH]ccc2cc(NC3CCCN(Cc4ccc(Cl)cc4Cl)C3)ccc12
InChIInChI=1S/C21H21Cl2N3O/c22-16-4-3-15(20(23)11-16)12-26-9-1-2-18(13-26)25-17-5-6-19-14(10-17)7-8-24-21(19)27/h3-8,10-11,18,25H,1-2,9,12-13H2,(H,24,27)
InChIKeyZQZPUURGPVPVKF-UHFFFAOYSA-N
XLogP4.91
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.33
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[[1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one?
The IUPAC name of 6-[[1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one (CID 68591678) is 6-[[1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one.
What is the SMILES notation for 6-[[1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one?
The canonical SMILES for 6-[[1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one is O=c1[nH]ccc2cc(NC3CCCN(Cc4ccc(Cl)cc4Cl)C3)ccc12.
What is the InChIKey of 6-[[1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one?
The InChIKey is ZQZPUURGPVPVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N3O/c22-16-4-3-15(20(23)11-16)12-26-9-1-2-18(13-26)25-17-5-6-19-14(10-17)7-8-24-21(19)27/h3-8,10-11,18,25H,1-2,9,12-13H2,(H,24,27).
What are the key properties of 6-[[1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one?
6-[[1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one has a molecular weight of 402.33 g/mol, XLogP of 4.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[(2,4-dichlorophenyl)methyl]piperidin-3-yl]amino]-2H-isoquinolin-1-one is sourced from PubChem (CID 68591678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).