4-[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-3,5-dimethylpyrazole-1-carboxylic acid

C30H28Cl2N4O4 — CID 118607644

IUPAC4-[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-3,5-dimethylpyrazole-1-carboxylic acid
SMILESCc1cc(C)c(CN2CCc3c(Cl)cc(-c4c(C)nn(C(=O)O)c4C)c(Cl)c3C2=O)c(OCc2ccccc2)n1
InChIInChI=1S/C30H28Cl2N4O4/c1-16-12-17(2)33-28(40-15-20-8-6-5-7-9-20)23(16)14-35-11-10-21-24(31)13-22(27(32)26(21)29(35)37)25-18(3)34-36(19(25)4)30(38)39/h5-9,12-13H,10-11,14-15H2,1-4H3,(H,38,39)
InChIKeyMDGFZESJKYHCBV-UHFFFAOYSA-N
MW579.48 g/mol
LogP6.79
Rot. Bonds6

About 4-[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-3,5-dimethylpyrazole-1-carboxylic acid

4-[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-3,5-dimethylpyrazole-1-carboxylic acid (PubChem CID 118607644) has the molecular formula C30H28Cl2N4O4 and a molecular weight of 579.48 g/mol. Its IUPAC name is 4-[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-3,5-dimethylpyrazole-1-carboxylic acid.

Molecular Properties

Compound Name4-[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-3,5-dimethylpyrazole-1-carboxylic acid
PubChem CID118607644
Molecular FormulaC30H28Cl2N4O4
Molecular Weight579.48 g/mol
Exact Mass578.15
IUPAC Name4-[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-3,5-dimethylpyrazole-1-carboxylic acid
SMILESCc1cc(C)c(CN2CCc3c(Cl)cc(-c4c(C)nn(C(=O)O)c4C)c(Cl)c3C2=O)c(OCc2ccccc2)n1
InChIInChI=1S/C30H28Cl2N4O4/c1-16-12-17(2)33-28(40-15-20-8-6-5-7-9-20)23(16)14-35-11-10-21-24(31)13-22(27(32)26(21)29(35)37)25-18(3)34-36(19(25)4)30(38)39/h5-9,12-13H,10-11,14-15H2,1-4H3,(H,38,39)
InChIKeyMDGFZESJKYHCBV-UHFFFAOYSA-N
XLogP6.79
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.48
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-3,5-dimethylpyrazole-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[1-[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]ethylidene]azetidine-1-carboxylic acid
CID 118607612
8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-7-propan-2-yloxy-3,4-dihydroisoquinoline-5-carboxylic acid
CID 86723750
7-bromo-5,8-dichloro-2-[(4-methoxy-6-methyl-2-phenylmethoxy-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 118572054
8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-5-ethyl-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
CID 90246131
7-bromo-5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-phenylmethoxy-3-pyridinyl]methyl]-3,4-dihydroisoquinolin-1-one
CID 118572060
8-chloro-7-(difluoromethoxy)-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 86723705
2-[3-[2-[[5-(aminomethyl)-8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]oxy]propyl]pyrrolidin-1-yl]acetic acid
CID 123695051
2-[(2-butoxy-4,6-dimethyl-3-pyridinyl)methyl]-5,8-dichloro-7-(1-hydroxypropyl)-3,4-dihydroisoquinolin-1-one
CID 118582667
9-chloro-6-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-2-(1,4-dioxaspiro[4.5]decan-8-yl)-2,4-dimethyl-7,8-dihydro-3H-furo[2,3-g]isoquinolin-5-one
CID 175964050
tert-butyl N-[6-[9-chloro-6-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-2,4-dimethyl-5-oxo-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-2-yl]hexan-3-yl]carbamate
CID 166907170
tert-butyl 4-[1-[5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-4-oxo-6,7-dihydrothieno[3,2-c]pyridin-2-yl]propyl]piperidine-1-carboxylate;5-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3-methyl-2-(1-piperidin-4-ylpropyl)-6,7-dihydrothieno[3,2-c]pyridin-4-one
CID 159651493
CID 160772589
CID 160772589

Frequently Asked Questions

What is the IUPAC name of 4-[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-3,5-dimethylpyrazole-1-carboxylic acid?
The IUPAC name of 4-[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-3,5-dimethylpyrazole-1-carboxylic acid (CID 118607644) is 4-[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-3,5-dimethylpyrazole-1-carboxylic acid.
What is the SMILES notation for 4-[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-3,5-dimethylpyrazole-1-carboxylic acid?
The canonical SMILES for 4-[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-3,5-dimethylpyrazole-1-carboxylic acid is Cc1cc(C)c(CN2CCc3c(Cl)cc(-c4c(C)nn(C(=O)O)c4C)c(Cl)c3C2=O)c(OCc2ccccc2)n1.
What is the InChIKey of 4-[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-3,5-dimethylpyrazole-1-carboxylic acid?
The InChIKey is MDGFZESJKYHCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2N4O4/c1-16-12-17(2)33-28(40-15-20-8-6-5-7-9-20)23(16)14-35-11-10-21-24(31)13-22(27(32)26(21)29(35)37)25-18(3)34-36(19(25)4)30(38)39/h5-9,12-13H,10-11,14-15H2,1-4H3,(H,38,39).
What are the key properties of 4-[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-3,5-dimethylpyrazole-1-carboxylic acid?
4-[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-3,5-dimethylpyrazole-1-carboxylic acid has a molecular weight of 579.48 g/mol, XLogP of 6.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,8-dichloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-1-oxo-3,4-dihydroisoquinolin-7-yl]-3,5-dimethylpyrazole-1-carboxylic acid is sourced from PubChem (CID 118607644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).