N-(3,4-dimethyl-5-pyridin-2-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide

C20H23N3O — CID 169175904

IUPACN-(3,4-dimethyl-5-pyridin-2-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCc1cc(NC(=O)N2C3CCCC2C3)cc(-c2ccccn2)c1C
InChIInChI=1S/C20H23N3O/c1-13-10-15(11-18(14(13)2)19-8-3-4-9-21-19)22-20(24)23-16-6-5-7-17(23)12-16/h3-4,8-11,16-17H,5-7,12H2,1-2H3,(H,22,24)
InChIKeyZDFZIBCJTLSQGM-UHFFFAOYSA-N
MW321.42 g/mol
LogP4.52
Rot. Bonds2

About N-(3,4-dimethyl-5-pyridin-2-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide

N-(3,4-dimethyl-5-pyridin-2-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide (PubChem CID 169175904) has the molecular formula C20H23N3O and a molecular weight of 321.42 g/mol. Its IUPAC name is N-(3,4-dimethyl-5-pyridin-2-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethyl-5-pyridin-2-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
PubChem CID169175904
Molecular FormulaC20H23N3O
Molecular Weight321.42 g/mol
Exact Mass321.18
IUPAC NameN-(3,4-dimethyl-5-pyridin-2-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide
SMILESCc1cc(NC(=O)N2C3CCCC2C3)cc(-c2ccccn2)c1C
InChIInChI=1S/C20H23N3O/c1-13-10-15(11-18(14(13)2)19-8-3-4-9-21-19)22-20(24)23-16-6-5-7-17(23)12-16/h3-4,8-11,16-17H,5-7,12H2,1-2H3,(H,22,24)
InChIKeyZDFZIBCJTLSQGM-UHFFFAOYSA-N
XLogP4.52
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethyl-5-pyridin-2-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The IUPAC name of N-(3,4-dimethyl-5-pyridin-2-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide (CID 169175904) is N-(3,4-dimethyl-5-pyridin-2-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide.
What is the SMILES notation for N-(3,4-dimethyl-5-pyridin-2-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The canonical SMILES for N-(3,4-dimethyl-5-pyridin-2-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide is Cc1cc(NC(=O)N2C3CCCC2C3)cc(-c2ccccn2)c1C.
What is the InChIKey of N-(3,4-dimethyl-5-pyridin-2-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?
The InChIKey is ZDFZIBCJTLSQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O/c1-13-10-15(11-18(14(13)2)19-8-3-4-9-21-19)22-20(24)23-16-6-5-7-17(23)12-16/h3-4,8-11,16-17H,5-7,12H2,1-2H3,(H,22,24).
What are the key properties of N-(3,4-dimethyl-5-pyridin-2-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide?
N-(3,4-dimethyl-5-pyridin-2-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide has a molecular weight of 321.42 g/mol, XLogP of 4.52, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethyl-5-pyridin-2-ylphenyl)-6-azabicyclo[3.1.1]heptane-6-carboxamide is sourced from PubChem (CID 169175904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).