8-chloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[2-hydroxy-1-(oxolan-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one

C23H27ClN2O4 — CID 154827410

IUPAC8-chloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[2-hydroxy-1-(oxolan-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one
SMILESCC1=CC(C)=NC(=O)C1CN1CCc2ccc(C(CO)C3CCOC3)c(Cl)c2C1=O
InChIInChI=1S/C23H27ClN2O4/c1-13-9-14(2)25-22(28)18(13)10-26-7-5-15-3-4-17(21(24)20(15)23(26)29)19(11-27)16-6-8-30-12-16/h3-4,9,16,18-19,27H,5-8,10-12H2,1-2H3
InChIKeyBBVOJZDMJCGHHQ-UHFFFAOYSA-N
MW430.93 g/mol
LogP3.01
Rot. Bonds5

About 8-chloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[2-hydroxy-1-(oxolan-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one

8-chloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[2-hydroxy-1-(oxolan-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 154827410) has the molecular formula C23H27ClN2O4 and a molecular weight of 430.93 g/mol. Its IUPAC name is 8-chloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[2-hydroxy-1-(oxolan-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[2-hydroxy-1-(oxolan-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one
PubChem CID154827410
Molecular FormulaC23H27ClN2O4
Molecular Weight430.93 g/mol
Exact Mass430.17
IUPAC Name8-chloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[2-hydroxy-1-(oxolan-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one
SMILESCC1=CC(C)=NC(=O)C1CN1CCc2ccc(C(CO)C3CCOC3)c(Cl)c2C1=O
InChIInChI=1S/C23H27ClN2O4/c1-13-9-14(2)25-22(28)18(13)10-26-7-5-15-3-4-17(21(24)20(15)23(26)29)19(11-27)16-6-8-30-12-16/h3-4,9,16,18-19,27H,5-8,10-12H2,1-2H3
InChIKeyBBVOJZDMJCGHHQ-UHFFFAOYSA-N
XLogP3.01
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.93
LogP ≤ 53.01
H-Bond Donors ≤ 51
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-3H-pyridin-3-yl)methyl]-7-[2-hydroxy-1-(oxolan-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 8-chloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[2-hydroxy-1-(oxolan-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one (CID 154827410) is 8-chloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[2-hydroxy-1-(oxolan-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 8-chloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[2-hydroxy-1-(oxolan-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 8-chloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[2-hydroxy-1-(oxolan-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one is CC1=CC(C)=NC(=O)C1CN1CCc2ccc(C(CO)C3CCOC3)c(Cl)c2C1=O.
What is the InChIKey of 8-chloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[2-hydroxy-1-(oxolan-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one?
The InChIKey is BBVOJZDMJCGHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O4/c1-13-9-14(2)25-22(28)18(13)10-26-7-5-15-3-4-17(21(24)20(15)23(26)29)19(11-27)16-6-8-30-12-16/h3-4,9,16,18-19,27H,5-8,10-12H2,1-2H3.
What are the key properties of 8-chloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[2-hydroxy-1-(oxolan-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one?
8-chloro-2-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-7-[2-hydroxy-1-(oxolan-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 430.93 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 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-3H-pyridin-3-yl)methyl]-7-[2-hydroxy-1-(oxolan-3-yl)ethyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 154827410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).