2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one

C21H28N2O4 — CID 20905762

IUPAC2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one
SMILESCC(C)CC(C(=O)N1CCC2(CC1)OCCO2)N1Cc2ccccc2C1=O
InChIInChI=1S/C21H28N2O4/c1-15(2)13-18(23-14-16-5-3-4-6-17(16)19(23)24)20(25)22-9-7-21(8-10-22)26-11-12-27-21/h3-6,15,18H,7-14H2,1-2H3
InChIKeyBNQDGMKWDMIGOM-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.42
Rot. Bonds4

About 2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one

2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one (PubChem CID 20905762) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one
PubChem CID20905762
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one
SMILESCC(C)CC(C(=O)N1CCC2(CC1)OCCO2)N1Cc2ccccc2C1=O
InChIInChI=1S/C21H28N2O4/c1-15(2)13-18(23-14-16-5-3-4-6-17(16)19(23)24)20(25)22-9-7-21(8-10-22)26-11-12-27-21/h3-6,15,18H,7-14H2,1-2H3
InChIKeyBNQDGMKWDMIGOM-UHFFFAOYSA-N
XLogP2.42
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one (CID 20905762) is 2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one is CC(C)CC(C(=O)N1CCC2(CC1)OCCO2)N1Cc2ccccc2C1=O.
What is the InChIKey of 2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one?
The InChIKey is BNQDGMKWDMIGOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-15(2)13-18(23-14-16-5-3-4-6-17(16)19(23)24)20(25)22-9-7-21(8-10-22)26-11-12-27-21/h3-6,15,18H,7-14H2,1-2H3.
What are the key properties of 2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one?
2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one has a molecular weight of 372.47 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-4-methyl-1-oxopentan-2-yl]-3H-isoindol-1-one is sourced from PubChem (CID 20905762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).