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

C24H25ClN4O3 — CID 90246211

IUPAC8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-propan-2-yloxy-5-pyrimidin-5-yl-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3c(-c4cncnc4)cc(OC(C)C)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C24H25ClN4O3/c1-13(2)32-20-8-18(16-9-26-12-27-10-16)17-5-6-29(24(31)21(17)22(20)25)11-19-14(3)7-15(4)28-23(19)30/h7-10,12-13H,5-6,11H2,1-4H3,(H,28,30)
InChIKeyNBPQWMCTXMNGPF-UHFFFAOYSA-N
MW452.94 g/mol
LogP4.09
Rot. Bonds5

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

8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-propan-2-yloxy-5-pyrimidin-5-yl-3,4-dihydroisoquinolin-1-one (PubChem CID 90246211) has the molecular formula C24H25ClN4O3 and a molecular weight of 452.94 g/mol. Its IUPAC name is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-propan-2-yloxy-5-pyrimidin-5-yl-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-propan-2-yloxy-5-pyrimidin-5-yl-3,4-dihydroisoquinolin-1-one
PubChem CID90246211
Molecular FormulaC24H25ClN4O3
Molecular Weight452.94 g/mol
Exact Mass452.16
IUPAC Name8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-propan-2-yloxy-5-pyrimidin-5-yl-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3c(-c4cncnc4)cc(OC(C)C)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C24H25ClN4O3/c1-13(2)32-20-8-18(16-9-26-12-27-10-16)17-5-6-29(24(31)21(17)22(20)25)11-19-14(3)7-15(4)28-23(19)30/h7-10,12-13H,5-6,11H2,1-4H3,(H,28,30)
InChIKeyNBPQWMCTXMNGPF-UHFFFAOYSA-N
XLogP4.09
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.94
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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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]-7-propan-2-yloxy-5-pyrimidin-5-yl-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-propan-2-yloxy-5-pyrimidin-5-yl-3,4-dihydroisoquinolin-1-one (CID 90246211) is 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-propan-2-yloxy-5-pyrimidin-5-yl-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-propan-2-yloxy-5-pyrimidin-5-yl-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-propan-2-yloxy-5-pyrimidin-5-yl-3,4-dihydroisoquinolin-1-one is Cc1cc(C)c(CN2CCc3c(-c4cncnc4)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]-7-propan-2-yloxy-5-pyrimidin-5-yl-3,4-dihydroisoquinolin-1-one?
The InChIKey is NBPQWMCTXMNGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3/c1-13(2)32-20-8-18(16-9-26-12-27-10-16)17-5-6-29(24(31)21(17)22(20)25)11-19-14(3)7-15(4)28-23(19)30/h7-10,12-13H,5-6,11H2,1-4H3,(H,28,30).
What are the key properties of 8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-propan-2-yloxy-5-pyrimidin-5-yl-3,4-dihydroisoquinolin-1-one?
8-chloro-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-propan-2-yloxy-5-pyrimidin-5-yl-3,4-dihydroisoquinolin-1-one has a molecular weight of 452.94 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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]-7-propan-2-yloxy-5-pyrimidin-5-yl-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 90246211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).