N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide

C21H27N3O3 — CID 108874989

IUPACN-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCC1(C)CC2CC(C)(CN2C(=O)NCCN2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C21H27N3O3/c1-20(2)10-14-11-21(3,12-20)13-24(14)19(27)22-8-9-23-17(25)15-6-4-5-7-16(15)18(23)26/h4-7,14H,8-13H2,1-3H3,(H,22,27)
InChIKeyIJIOJNOOFZDWRO-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.89
Rot. Bonds3

About N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide

N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide (PubChem CID 108874989) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
PubChem CID108874989
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC NameN-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide
SMILESCC1(C)CC2CC(C)(CN2C(=O)NCCN2C(=O)c3ccccc3C2=O)C1
InChIInChI=1S/C21H27N3O3/c1-20(2)10-14-11-21(3,12-20)13-24(14)19(27)22-8-9-23-17(25)15-6-4-5-7-16(15)18(23)26/h4-7,14H,8-13H2,1-3H3,(H,22,27)
InChIKeyIJIOJNOOFZDWRO-UHFFFAOYSA-N
XLogP2.89
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide?
The IUPAC name of N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide (CID 108874989) is N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide.
What is the SMILES notation for N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide?
The canonical SMILES for N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide is CC1(C)CC2CC(C)(CN2C(=O)NCCN2C(=O)c3ccccc3C2=O)C1.
What is the InChIKey of N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide?
The InChIKey is IJIOJNOOFZDWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-20(2)10-14-11-21(3,12-20)13-24(14)19(27)22-8-9-23-17(25)15-6-4-5-7-16(15)18(23)26/h4-7,14H,8-13H2,1-3H3,(H,22,27).
What are the key properties of N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide?
N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide has a molecular weight of 369.47 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carboxamide is sourced from PubChem (CID 108874989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).