8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one

C30H36ClN5O4 — CID 90233736

IUPAC8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3c(-c4cnn(C5CCN(C)CC5)c4)cc(O[C@@H]4CCOC4)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C30H36ClN5O4/c1-18-12-19(2)33-29(37)25(18)16-35-10-6-23-24(20-14-32-36(15-20)21-4-8-34(3)9-5-21)13-26(28(31)27(23)30(35)38)40-22-7-11-39-17-22/h12-15,21-22H,4-11,16-17H2,1-3H3,(H,33,37)/t22-/m1/s1
InChIKeyIKKNCUCELNJQCH-JOCHJYFZSA-N
MW566.10 g/mol
LogP4.14
Rot. Bonds6

About 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one

8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one (PubChem CID 90233736) has the molecular formula C30H36ClN5O4 and a molecular weight of 566.10 g/mol. Its IUPAC name is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one
PubChem CID90233736
Molecular FormulaC30H36ClN5O4
Molecular Weight566.10 g/mol
Exact Mass565.25
IUPAC Name8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3c(-c4cnn(C5CCN(C)CC5)c4)cc(O[C@@H]4CCOC4)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C30H36ClN5O4/c1-18-12-19(2)33-29(37)25(18)16-35-10-6-23-24(20-14-32-36(15-20)21-4-8-34(3)9-5-21)13-26(28(31)27(23)30(35)38)40-22-7-11-39-17-22/h12-15,21-22H,4-11,16-17H2,1-3H3,(H,33,37)/t22-/m1/s1
InChIKeyIKKNCUCELNJQCH-JOCHJYFZSA-N
XLogP4.14
TPSA92.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.10
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one (CID 90233736) is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7-[(3R)-oxolan-3-yl]oxy-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-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one is Cc1cc(C)c(CN2CCc3c(-c4cnn(C5CCN(C)CC5)c4)cc(O[C@@H]4CCOC4)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-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is IKKNCUCELNJQCH-JOCHJYFZSA-N. The full InChI is InChI=1S/C30H36ClN5O4/c1-18-12-19(2)33-29(37)25(18)16-35-10-6-23-24(20-14-32-36(15-20)21-4-8-34(3)9-5-21)13-26(28(31)27(23)30(35)38)40-22-7-11-39-17-22/h12-15,21-22H,4-11,16-17H2,1-3H3,(H,33,37)/t22-/m1/s1.
What are the key properties of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one?
8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 566.10 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 90233736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).