N-[6-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2,4-dimethyl-3-pyridinyl]-3,3-dimethylbutanamide

C22H31N3O — CID 123988434

IUPACN-[6-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2,4-dimethyl-3-pyridinyl]-3,3-dimethylbutanamide
SMILESCc1cc(N2CC3C4C=CC(C4)C3C2)nc(C)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C22H31N3O/c1-13-8-19(23-14(2)21(13)24-20(26)10-22(3,4)5)25-11-17-15-6-7-16(9-15)18(17)12-25/h6-8,15-18H,9-12H2,1-5H3,(H,24,26)
InChIKeyDLDBUPFPHWLWRG-UHFFFAOYSA-N
MW353.51 g/mol
LogP4.33
Rot. Bonds3

About N-[6-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2,4-dimethyl-3-pyridinyl]-3,3-dimethylbutanamide

N-[6-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2,4-dimethyl-3-pyridinyl]-3,3-dimethylbutanamide (PubChem CID 123988434) has the molecular formula C22H31N3O and a molecular weight of 353.51 g/mol. Its IUPAC name is N-[6-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2,4-dimethyl-3-pyridinyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[6-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2,4-dimethyl-3-pyridinyl]-3,3-dimethylbutanamide
PubChem CID123988434
Molecular FormulaC22H31N3O
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC NameN-[6-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2,4-dimethyl-3-pyridinyl]-3,3-dimethylbutanamide
SMILESCc1cc(N2CC3C4C=CC(C4)C3C2)nc(C)c1NC(=O)CC(C)(C)C
InChIInChI=1S/C22H31N3O/c1-13-8-19(23-14(2)21(13)24-20(26)10-22(3,4)5)25-11-17-15-6-7-16(9-15)18(17)12-25/h6-8,15-18H,9-12H2,1-5H3,(H,24,26)
InChIKeyDLDBUPFPHWLWRG-UHFFFAOYSA-N
XLogP4.33
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2,4-dimethyl-3-pyridinyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[6-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2,4-dimethyl-3-pyridinyl]-3,3-dimethylbutanamide (CID 123988434) is N-[6-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2,4-dimethyl-3-pyridinyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[6-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2,4-dimethyl-3-pyridinyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[6-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2,4-dimethyl-3-pyridinyl]-3,3-dimethylbutanamide is Cc1cc(N2CC3C4C=CC(C4)C3C2)nc(C)c1NC(=O)CC(C)(C)C.
What is the InChIKey of N-[6-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2,4-dimethyl-3-pyridinyl]-3,3-dimethylbutanamide?
The InChIKey is DLDBUPFPHWLWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O/c1-13-8-19(23-14(2)21(13)24-20(26)10-22(3,4)5)25-11-17-15-6-7-16(9-15)18(17)12-25/h6-8,15-18H,9-12H2,1-5H3,(H,24,26).
What are the key properties of N-[6-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2,4-dimethyl-3-pyridinyl]-3,3-dimethylbutanamide?
N-[6-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2,4-dimethyl-3-pyridinyl]-3,3-dimethylbutanamide has a molecular weight of 353.51 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2,4-dimethyl-3-pyridinyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 123988434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).