2-[[1-[[4-chloro-2-methyl-5-(1-methylazetidin-3-yl)pyrazol-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one

C24H28ClN5O3 — CID 176906637

IUPAC2-[[1-[[4-chloro-2-methyl-5-(1-methylazetidin-3-yl)pyrazol-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one
SMILESCN1CC(c2nn(C)c(CC3c4ccccc4C(=O)N3CC3CC4(CNC(=O)O4)C3)c2Cl)C1
InChIInChI=1S/C24H28ClN5O3/c1-28-11-15(12-28)21-20(25)19(29(2)27-21)7-18-16-5-3-4-6-17(16)22(31)30(18)10-14-8-24(9-14)13-26-23(32)33-24/h3-6,14-15,18H,7-13H2,1-2H3,(H,26,32)
InChIKeyCFIVXSXGGQECIJ-UHFFFAOYSA-N
MW469.97 g/mol
LogP2.73
Rot. Bonds5

About 2-[[1-[[4-chloro-2-methyl-5-(1-methylazetidin-3-yl)pyrazol-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one

2-[[1-[[4-chloro-2-methyl-5-(1-methylazetidin-3-yl)pyrazol-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one (PubChem CID 176906637) has the molecular formula C24H28ClN5O3 and a molecular weight of 469.97 g/mol. Its IUPAC name is 2-[[1-[[4-chloro-2-methyl-5-(1-methylazetidin-3-yl)pyrazol-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[[1-[[4-chloro-2-methyl-5-(1-methylazetidin-3-yl)pyrazol-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one
PubChem CID176906637
Molecular FormulaC24H28ClN5O3
Molecular Weight469.97 g/mol
Exact Mass469.19
IUPAC Name2-[[1-[[4-chloro-2-methyl-5-(1-methylazetidin-3-yl)pyrazol-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one
SMILESCN1CC(c2nn(C)c(CC3c4ccccc4C(=O)N3CC3CC4(CNC(=O)O4)C3)c2Cl)C1
InChIInChI=1S/C24H28ClN5O3/c1-28-11-15(12-28)21-20(25)19(29(2)27-21)7-18-16-5-3-4-6-17(16)22(31)30(18)10-14-8-24(9-14)13-26-23(32)33-24/h3-6,14-15,18H,7-13H2,1-2H3,(H,26,32)
InChIKeyCFIVXSXGGQECIJ-UHFFFAOYSA-N
XLogP2.73
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[1-[[4-chloro-2-methyl-5-(1-methylazetidin-3-yl)pyrazol-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one with MolForge

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Related Compounds

2-[[1-[(3-chloro-1-methyl-6-oxo-2-pyridinyl)methyl]-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one
CID 176906681
2-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-6-fluoro-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one
CID 176906706
2-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-7-fluoro-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one
CID 176907155
2-[[6-chloro-1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-3-oxo-1H-pyrrolo[3,4-c]pyridin-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one
CID 176906702
3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(6-oxo-5,7-diazaspiro[3.4]octan-2-yl)methyl]-3H-isoindol-1-one
CID 176906877
3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[[3-hydroxy-3-(nitromethyl)cyclobutyl]methyl]-3H-isoindol-1-one
CID 176906927
2-[[3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-5-fluoro-1,1-dioxo-3H-1,2-benzothiazol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one
CID 177251410
3-[(3-bromo-2-pyridinyl)methyl]-2-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3H-isoindol-1-one
CID 176906615
3-[[1-[(4-chloro-1-methylpyrazol-5-yl)methyl]-6-(morpholin-4-ylmethyl)-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one
CID 177306884
2-(2H-benzotriazol-5-ylmethyl)-3-[(4-chloro-5-methoxy-2-methylpyrazol-3-yl)methyl]-3H-isoindol-1-one
CID 176906887
3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(E)-3-(2H-triazol-4-yl)prop-2-enyl]-3H-isoindol-1-one
CID 176907217
3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)prop-2-ynyl]-3H-isoindol-1-one
CID 176907097

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[4-chloro-2-methyl-5-(1-methylazetidin-3-yl)pyrazol-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one?
The IUPAC name of 2-[[1-[[4-chloro-2-methyl-5-(1-methylazetidin-3-yl)pyrazol-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one (CID 176906637) is 2-[[1-[[4-chloro-2-methyl-5-(1-methylazetidin-3-yl)pyrazol-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[[1-[[4-chloro-2-methyl-5-(1-methylazetidin-3-yl)pyrazol-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[[1-[[4-chloro-2-methyl-5-(1-methylazetidin-3-yl)pyrazol-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one is CN1CC(c2nn(C)c(CC3c4ccccc4C(=O)N3CC3CC4(CNC(=O)O4)C3)c2Cl)C1.
What is the InChIKey of 2-[[1-[[4-chloro-2-methyl-5-(1-methylazetidin-3-yl)pyrazol-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one?
The InChIKey is CFIVXSXGGQECIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN5O3/c1-28-11-15(12-28)21-20(25)19(29(2)27-21)7-18-16-5-3-4-6-17(16)22(31)30(18)10-14-8-24(9-14)13-26-23(32)33-24/h3-6,14-15,18H,7-13H2,1-2H3,(H,26,32).
What are the key properties of 2-[[1-[[4-chloro-2-methyl-5-(1-methylazetidin-3-yl)pyrazol-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one?
2-[[1-[[4-chloro-2-methyl-5-(1-methylazetidin-3-yl)pyrazol-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one has a molecular weight of 469.97 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[4-chloro-2-methyl-5-(1-methylazetidin-3-yl)pyrazol-3-yl]methyl]-3-oxo-1H-isoindol-2-yl]methyl]-5-oxa-7-azaspiro[3.4]octan-6-one is sourced from PubChem (CID 176906637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).