8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(2-hydroxyethyl)pyrazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one

C25H29ClN4O4 — CID 90233819

IUPAC8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(2-hydroxyethyl)pyrazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3c(-c4cnn(CCO)c4)cc(OC(C)C)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C25H29ClN4O4/c1-14(2)34-21-10-19(17-11-27-30(12-17)7-8-31)18-5-6-29(25(33)22(18)23(21)26)13-20-15(3)9-16(4)28-24(20)32/h9-12,14,31H,5-8,13H2,1-4H3,(H,28,32)
InChIKeySRLHVZKGZYQLFL-UHFFFAOYSA-N
MW484.98 g/mol
LogP3.49
Rot. Bonds7

About 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(2-hydroxyethyl)pyrazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one

8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(2-hydroxyethyl)pyrazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one (PubChem CID 90233819) has the molecular formula C25H29ClN4O4 and a molecular weight of 484.98 g/mol. Its IUPAC name is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(2-hydroxyethyl)pyrazol-4-yl]-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]-5-[1-(2-hydroxyethyl)pyrazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
PubChem CID90233819
Molecular FormulaC25H29ClN4O4
Molecular Weight484.98 g/mol
Exact Mass484.19
IUPAC Name8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(2-hydroxyethyl)pyrazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3c(-c4cnn(CCO)c4)cc(OC(C)C)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C25H29ClN4O4/c1-14(2)34-21-10-19(17-11-27-30(12-17)7-8-31)18-5-6-29(25(33)22(18)23(21)26)13-20-15(3)9-16(4)28-24(20)32/h9-12,14,31H,5-8,13H2,1-4H3,(H,28,32)
InChIKeySRLHVZKGZYQLFL-UHFFFAOYSA-N
XLogP3.49
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.98
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]-5-[1-(2-hydroxyethyl)pyrazol-4-yl]-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]-5-[1-(2-hydroxyethyl)pyrazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one (CID 90233819) is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(2-hydroxyethyl)pyrazol-4-yl]-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]-5-[1-(2-hydroxyethyl)pyrazol-4-yl]-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]-5-[1-(2-hydroxyethyl)pyrazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one is Cc1cc(C)c(CN2CCc3c(-c4cnn(CCO)c4)cc(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]-5-[1-(2-hydroxyethyl)pyrazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is SRLHVZKGZYQLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O4/c1-14(2)34-21-10-19(17-11-27-30(12-17)7-8-31)18-5-6-29(25(33)22(18)23(21)26)13-20-15(3)9-16(4)28-24(20)32/h9-12,14,31H,5-8,13H2,1-4H3,(H,28,32).
What are the key properties of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(2-hydroxyethyl)pyrazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one?
8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(2-hydroxyethyl)pyrazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 484.98 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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]-5-[1-(2-hydroxyethyl)pyrazol-4-yl]-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 90233819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).