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

C22H22ClN3O4 — CID 176906681

IUPAC2-[[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
SMILESCn1c(CC2c3ccccc3C(=O)N2CC2CC3(CNC(=O)O3)C2)c(Cl)ccc1=O
InChIInChI=1S/C22H22ClN3O4/c1-25-18(16(23)6-7-19(25)27)8-17-14-4-2-3-5-15(14)20(28)26(17)11-13-9-22(10-13)12-24-21(29)30-22/h2-7,13,17H,8-12H2,1H3,(H,24,29)
InChIKeyZUPFYPDWHCPTOY-UHFFFAOYSA-N
MW427.89 g/mol
LogP2.67
Rot. Bonds4

About 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

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 (PubChem CID 176906681) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID176906681
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC Name2-[[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
SMILESCn1c(CC2c3ccccc3C(=O)N2CC2CC3(CNC(=O)O3)C2)c(Cl)ccc1=O
InChIInChI=1S/C22H22ClN3O4/c1-25-18(16(23)6-7-19(25)27)8-17-14-4-2-3-5-15(14)20(28)26(17)11-13-9-22(10-13)12-24-21(29)30-22/h2-7,13,17H,8-12H2,1H3,(H,24,29)
InChIKeyZUPFYPDWHCPTOY-UHFFFAOYSA-N
XLogP2.67
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
3-[(3-bromo-2-pyridinyl)methyl]-2-(5,8-dioxaspiro[3.4]octan-2-ylmethyl)-3H-isoindol-1-one
CID 176906615
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-[[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
3-[(4-chloro-1-methylpyrazol-5-yl)methyl]-2-[(E)-3-(2H-triazol-4-yl)prop-2-enyl]-3H-isoindol-1-one
CID 176907217
2-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-1-yl]acetic acid
CID 22025480
8-(2-chlorobenzoyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 110668800

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1c(CC2c3ccccc3C(=O)N2CC2CC3(CNC(=O)O3)C2)c(Cl)ccc1=O.
What is the InChIKey of 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?
The InChIKey is ZUPFYPDWHCPTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c1-25-18(16(23)6-7-19(25)27)8-17-14-4-2-3-5-15(14)20(28)26(17)11-13-9-22(10-13)12-24-21(29)30-22/h2-7,13,17H,8-12H2,1H3,(H,24,29).
What are the key properties of 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?
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 has a molecular weight of 427.89 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176906681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).