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

C36H41ClN2O5 — CID 175964050

IUPAC9-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
SMILESCc1cc(C)c(CN2CCc3c(Cl)c4c(c(C)c3C2=O)CC(C)(C2CCC3(CC2)OCCO3)O4)c(OCc2ccccc2)n1
InChIInChI=1S/C36H41ClN2O5/c1-22-18-23(2)38-33(41-21-25-8-6-5-7-9-25)29(22)20-39-15-12-27-30(34(39)40)24(3)28-19-35(4,44-32(28)31(27)37)26-10-13-36(14-11-26)42-16-17-43-36/h5-9,18,26H,10-17,19-21H2,1-4H3
InChIKeyVGXWNUARNWWZLQ-UHFFFAOYSA-N
MW617.19 g/mol
LogP7.06
Rot. Bonds6

About 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

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 (PubChem CID 175964050) has the molecular formula C36H41ClN2O5 and a molecular weight of 617.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-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
PubChem CID175964050
Molecular FormulaC36H41ClN2O5
Molecular Weight617.19 g/mol
Exact Mass616.27
IUPAC Name9-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
SMILESCc1cc(C)c(CN2CCc3c(Cl)c4c(c(C)c3C2=O)CC(C)(C2CCC3(CC2)OCCO3)O4)c(OCc2ccccc2)n1
InChIInChI=1S/C36H41ClN2O5/c1-22-18-23(2)38-33(41-21-25-8-6-5-7-9-25)29(22)20-39-15-12-27-30(34(39)40)24(3)28-19-35(4,44-32(28)31(27)37)26-10-13-36(14-11-26)42-16-17-43-36/h5-9,18,26H,10-17,19-21H2,1-4H3
InChIKeyVGXWNUARNWWZLQ-UHFFFAOYSA-N
XLogP7.06
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.19
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 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
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
8-chloro-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-5-ethyl-7-propan-2-yloxy-3,4-dihydroisoquinolin-1-one
CID 90246131
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
8-chloro-7-(difluoromethoxy)-2-[(4,6-dimethyl-2-phenylmethoxy-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 86723705
7-bromo-5,8-dichloro-2-[(4-methoxy-6-methyl-2-phenylmethoxy-3-pyridinyl)methyl]-3,4-dihydroisoquinolin-1-one
CID 118572054
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
7-bromo-5,8-dichloro-2-[[4-(difluoromethoxy)-6-methyl-2-phenylmethoxy-3-pyridinyl]methyl]-3,4-dihydroisoquinolin-1-one
CID 118572060
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
9-chloro-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-2-(oxan-4-yl)-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
CID 155753277
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
2-(4-aminocyclohexyl)-9-chloro-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2,4-dimethyl-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one
CID 155753287

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)c(CN2CCc3c(Cl)c4c(c(C)c3C2=O)CC(C)(C2CCC3(CC2)OCCO3)O4)c(OCc2ccccc2)n1.
What is the InChIKey of 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?
The InChIKey is VGXWNUARNWWZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41ClN2O5/c1-22-18-23(2)38-33(41-21-25-8-6-5-7-9-25)29(22)20-39-15-12-27-30(34(39)40)24(3)28-19-35(4,44-32(28)31(27)37)26-10-13-36(14-11-26)42-16-17-43-36/h5-9,18,26H,10-17,19-21H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 617.19 g/mol, XLogP of 7.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 175964050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).