(2R)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2-[4-(3-hydroxyazetidin-1-yl)cyclohexyl]-2,4-dimethylspiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one

C31H38FN3O5 — CID 177299562

IUPAC(2R)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2-[4-(3-hydroxyazetidin-1-yl)cyclohexyl]-2,4-dimethylspiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one
SMILESCc1cc(C)c(CN2CC3(CC3)c3c(F)c4c(c(C)c3C2=O)O[C@@](C)(C2CCC(N3CC(O)C3)CC2)O4)c(=O)[nH]1
InChIInChI=1S/C31H38FN3O5/c1-16-11-17(2)33-28(37)22(16)14-35-15-31(9-10-31)24-23(29(35)38)18(3)26-27(25(24)32)40-30(4,39-26)19-5-7-20(8-6-19)34-12-21(36)13-34/h11,19-21,36H,5-10,12-15H2,1-4H3,(H,33,37)/t19?,20?,30-/m1/s1
InChIKeyBUDJSWNLCCINFK-QLNAZMOJSA-N
MW551.66 g/mol
LogP3.85
Rot. Bonds4

About (2R)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2-[4-(3-hydroxyazetidin-1-yl)cyclohexyl]-2,4-dimethylspiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one

(2R)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2-[4-(3-hydroxyazetidin-1-yl)cyclohexyl]-2,4-dimethylspiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one (PubChem CID 177299562) has the molecular formula C31H38FN3O5 and a molecular weight of 551.66 g/mol. Its IUPAC name is (2R)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2-[4-(3-hydroxyazetidin-1-yl)cyclohexyl]-2,4-dimethylspiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one.

Molecular Properties

Compound Name(2R)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2-[4-(3-hydroxyazetidin-1-yl)cyclohexyl]-2,4-dimethylspiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one
PubChem CID177299562
Molecular FormulaC31H38FN3O5
Molecular Weight551.66 g/mol
Exact Mass551.28
IUPAC Name(2R)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2-[4-(3-hydroxyazetidin-1-yl)cyclohexyl]-2,4-dimethylspiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one
SMILESCc1cc(C)c(CN2CC3(CC3)c3c(F)c4c(c(C)c3C2=O)O[C@@](C)(C2CCC(N3CC(O)C3)CC2)O4)c(=O)[nH]1
InChIInChI=1S/C31H38FN3O5/c1-16-11-17(2)33-28(37)22(16)14-35-15-31(9-10-31)24-23(29(35)38)18(3)26-27(25(24)32)40-30(4,39-26)19-5-7-20(8-6-19)34-12-21(36)13-34/h11,19-21,36H,5-10,12-15H2,1-4H3,(H,33,37)/t19?,20?,30-/m1/s1
InChIKeyBUDJSWNLCCINFK-QLNAZMOJSA-N
XLogP3.85
TPSA95.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.66
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2-[4-(3-hydroxyazetidin-1-yl)cyclohexyl]-2,4-dimethylspiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2-[4-(3-hydroxyazetidin-1-yl)cyclohexyl]-2,4-dimethylspiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one?
The IUPAC name of (2R)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2-[4-(3-hydroxyazetidin-1-yl)cyclohexyl]-2,4-dimethylspiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one (CID 177299562) is (2R)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2-[4-(3-hydroxyazetidin-1-yl)cyclohexyl]-2,4-dimethylspiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one.
What is the SMILES notation for (2R)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2-[4-(3-hydroxyazetidin-1-yl)cyclohexyl]-2,4-dimethylspiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one?
The canonical SMILES for (2R)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2-[4-(3-hydroxyazetidin-1-yl)cyclohexyl]-2,4-dimethylspiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one is Cc1cc(C)c(CN2CC3(CC3)c3c(F)c4c(c(C)c3C2=O)O[C@@](C)(C2CCC(N3CC(O)C3)CC2)O4)c(=O)[nH]1.
What is the InChIKey of (2R)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2-[4-(3-hydroxyazetidin-1-yl)cyclohexyl]-2,4-dimethylspiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one?
The InChIKey is BUDJSWNLCCINFK-QLNAZMOJSA-N. The full InChI is InChI=1S/C31H38FN3O5/c1-16-11-17(2)33-28(37)22(16)14-35-15-31(9-10-31)24-23(29(35)38)18(3)26-27(25(24)32)40-30(4,39-26)19-5-7-20(8-6-19)34-12-21(36)13-34/h11,19-21,36H,5-10,12-15H2,1-4H3,(H,33,37)/t19?,20?,30-/m1/s1.
What are the key properties of (2R)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2-[4-(3-hydroxyazetidin-1-yl)cyclohexyl]-2,4-dimethylspiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one?
(2R)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2-[4-(3-hydroxyazetidin-1-yl)cyclohexyl]-2,4-dimethylspiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one has a molecular weight of 551.66 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-9-fluoro-2-[4-(3-hydroxyazetidin-1-yl)cyclohexyl]-2,4-dimethylspiro[7H-[1,3]dioxolo[4,5-g]isoquinoline-8,1'-cyclopropane]-5-one is sourced from PubChem (CID 177299562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).