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

C28H34ClN5O4 — CID 90233659

IUPAC8-chloro-5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3c(-c4cnn(CCN(C)C)c4)cc(O[C@@H]4CCOC4)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C28H34ClN5O4/c1-17-11-18(2)31-27(35)23(17)15-33-7-5-21-22(19-13-30-34(14-19)9-8-32(3)4)12-24(26(29)25(21)28(33)36)38-20-6-10-37-16-20/h11-14,20H,5-10,15-16H2,1-4H3,(H,31,35)/t20-/m1/s1
InChIKeyQKRIINJZTXPHBV-HXUWFJFHSA-N
MW540.06 g/mol
LogP3.44
Rot. Bonds8

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

8-chloro-5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one (PubChem CID 90233659) has the molecular formula C28H34ClN5O4 and a molecular weight of 540.06 g/mol. Its IUPAC name is 8-chloro-5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one
PubChem CID90233659
Molecular FormulaC28H34ClN5O4
Molecular Weight540.06 g/mol
Exact Mass539.23
IUPAC Name8-chloro-5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one
SMILESCc1cc(C)c(CN2CCc3c(-c4cnn(CCN(C)C)c4)cc(O[C@@H]4CCOC4)c(Cl)c3C2=O)c(=O)[nH]1
InChIInChI=1S/C28H34ClN5O4/c1-17-11-18(2)31-27(35)23(17)15-33-7-5-21-22(19-13-30-34(14-19)9-8-32(3)4)12-24(26(29)25(21)28(33)36)38-20-6-10-37-16-20/h11-14,20H,5-10,15-16H2,1-4H3,(H,31,35)/t20-/m1/s1
InChIKeyQKRIINJZTXPHBV-HXUWFJFHSA-N
XLogP3.44
TPSA92.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.06
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 8-chloro-5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one (CID 90233659) is 8-chloro-5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 8-chloro-5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 8-chloro-5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one is Cc1cc(C)c(CN2CCc3c(-c4cnn(CCN(C)C)c4)cc(O[C@@H]4CCOC4)c(Cl)c3C2=O)c(=O)[nH]1.
What is the InChIKey of 8-chloro-5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is QKRIINJZTXPHBV-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H34ClN5O4/c1-17-11-18(2)31-27(35)23(17)15-33-7-5-21-22(19-13-30-34(14-19)9-8-32(3)4)12-24(26(29)25(21)28(33)36)38-20-6-10-37-16-20/h11-14,20H,5-10,15-16H2,1-4H3,(H,31,35)/t20-/m1/s1.
What are the key properties of 8-chloro-5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one?
8-chloro-5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 540.06 g/mol, XLogP of 3.44, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-[1-[2-(dimethylamino)ethyl]pyrazol-4-yl]-2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-7-[(3R)-oxolan-3-yl]oxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 90233659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).