8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(hydroxymethyl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one

C21H25ClN2O4 — CID 90234167

IUPAC8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(hydroxymethyl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CC(CO)c3ccc(OC(C)C)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C21H25ClN2O4/c1-11(2)28-17-6-5-15-14(10-25)8-24(21(27)18(15)19(17)22)9-16-12(3)7-13(4)23-20(16)26/h5-7,11,14,25H,8-10H2,1-4H3,(H,23,26)
InChIKeyTUSRLTQHQCNLCS-UHFFFAOYSA-N
MW404.89 g/mol
LogP3.16
Rot. Bonds5

About 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(hydroxymethyl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one

8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(hydroxymethyl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one (PubChem CID 90234167) has the molecular formula C21H25ClN2O4 and a molecular weight of 404.89 g/mol. Its IUPAC name is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(hydroxymethyl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(hydroxymethyl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
PubChem CID90234167
Molecular FormulaC21H25ClN2O4
Molecular Weight404.89 g/mol
Exact Mass404.15
IUPAC Name8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(hydroxymethyl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CC(CO)c3ccc(OC(C)C)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C21H25ClN2O4/c1-11(2)28-17-6-5-15-14(10-25)8-24(21(27)18(15)19(17)22)9-16-12(3)7-13(4)23-20(16)26/h5-7,11,14,25H,8-10H2,1-4H3,(H,23,26)
InChIKeyTUSRLTQHQCNLCS-UHFFFAOYSA-N
XLogP3.16
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.89
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(hydroxymethyl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(hydroxymethyl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one (CID 90234167) is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(hydroxymethyl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(hydroxymethyl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(hydroxymethyl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one is Cc1cc(C)c(CN2CC(CO)c3ccc(OC(C)C)c(Cl)c3C2=O)c(=O)[nH]1.
What is the InChIKey of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(hydroxymethyl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is TUSRLTQHQCNLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O4/c1-11(2)28-17-6-5-15-14(10-25)8-24(21(27)18(15)19(17)22)9-16-12(3)7-13(4)23-20(16)26/h5-7,11,14,25H,8-10H2,1-4H3,(H,23,26).
What are the key properties of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(hydroxymethyl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?
8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(hydroxymethyl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 404.89 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-4-(hydroxymethyl)-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 90234167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).