5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-(1-piperidin-4-ylideneethyl)-3,4-dihydroisoquinolin-1-one

C24H27Cl2N3O2 — CID 154827401

IUPAC5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-(1-piperidin-4-ylideneethyl)-3,4-dihydroisoquinolin-1-one
SMILESCC1=CC(C)=NC(=O)C1CN1CCc2c(Cl)cc(C(C)=C3CCNCC3)c(Cl)c2C1=O
InChIInChI=1S/C24H27Cl2N3O2/c1-13-10-14(2)28-23(30)19(13)12-29-9-6-17-20(25)11-18(22(26)21(17)24(29)31)15(3)16-4-7-27-8-5-16/h10-11,19,27H,4-9,12H2,1-3H3
InChIKeyGTQXTWYCRJXZQS-UHFFFAOYSA-N
MW460.41 g/mol
LogP4.71
Rot. Bonds3

About 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-(1-piperidin-4-ylideneethyl)-3,4-dihydroisoquinolin-1-one

5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-(1-piperidin-4-ylideneethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 154827401) has the molecular formula C24H27Cl2N3O2 and a molecular weight of 460.41 g/mol. Its IUPAC name is 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-(1-piperidin-4-ylideneethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-(1-piperidin-4-ylideneethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID154827401
Molecular FormulaC24H27Cl2N3O2
Molecular Weight460.41 g/mol
Exact Mass459.15
IUPAC Name5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-(1-piperidin-4-ylideneethyl)-3,4-dihydroisoquinolin-1-one
SMILESCC1=CC(C)=NC(=O)C1CN1CCc2c(Cl)cc(C(C)=C3CCNCC3)c(Cl)c2C1=O
InChIInChI=1S/C24H27Cl2N3O2/c1-13-10-14(2)28-23(30)19(13)12-29-9-6-17-20(25)11-18(22(26)21(17)24(29)31)15(3)16-4-7-27-8-5-16/h10-11,19,27H,4-9,12H2,1-3H3
InChIKeyGTQXTWYCRJXZQS-UHFFFAOYSA-N
XLogP4.71
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-(1-piperidin-4-ylideneethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-(1-piperidin-4-ylideneethyl)-3,4-dihydroisoquinolin-1-one (CID 154827401) is 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-(1-piperidin-4-ylideneethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-(1-piperidin-4-ylideneethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-(1-piperidin-4-ylideneethyl)-3,4-dihydroisoquinolin-1-one is CC1=CC(C)=NC(=O)C1CN1CCc2c(Cl)cc(C(C)=C3CCNCC3)c(Cl)c2C1=O.
What is the InChIKey of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-(1-piperidin-4-ylideneethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is GTQXTWYCRJXZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N3O2/c1-13-10-14(2)28-23(30)19(13)12-29-9-6-17-20(25)11-18(22(26)21(17)24(29)31)15(3)16-4-7-27-8-5-16/h10-11,19,27H,4-9,12H2,1-3H3.
What are the key properties of 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-(1-piperidin-4-ylideneethyl)-3,4-dihydroisoquinolin-1-one?
5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-(1-piperidin-4-ylideneethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 460.41 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-dichloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-(1-piperidin-4-ylideneethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 154827401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).