[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(8-methoxy-2-methylquinolin-5-yl)-3-pyridinyl]methanone

C23H23N3O2 — CID 119069680

IUPAC[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(8-methoxy-2-methylquinolin-5-yl)-3-pyridinyl]methanone
SMILESCOc1ccc(-c2ncccc2C(=O)N2C[C@H]3CC[C@@H]2C3)c2ccc(C)nc12
InChIInChI=1S/C23H23N3O2/c1-14-5-8-18-17(9-10-20(28-2)22(18)25-14)21-19(4-3-11-24-21)23(27)26-13-15-6-7-16(26)12-15/h3-5,8-11,15-16H,6-7,12-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyDJRUCZGPQJMUGQ-JKSUJKDBSA-N
MW373.46 g/mol
LogP4.24
Rot. Bonds3

About [(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(8-methoxy-2-methylquinolin-5-yl)-3-pyridinyl]methanone

[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(8-methoxy-2-methylquinolin-5-yl)-3-pyridinyl]methanone (PubChem CID 119069680) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is [(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(8-methoxy-2-methylquinolin-5-yl)-3-pyridinyl]methanone.

Molecular Properties

Compound Name[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(8-methoxy-2-methylquinolin-5-yl)-3-pyridinyl]methanone
PubChem CID119069680
Molecular FormulaC23H23N3O2
Molecular Weight373.46 g/mol
Exact Mass373.18
IUPAC Name[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(8-methoxy-2-methylquinolin-5-yl)-3-pyridinyl]methanone
SMILESCOc1ccc(-c2ncccc2C(=O)N2C[C@H]3CC[C@@H]2C3)c2ccc(C)nc12
InChIInChI=1S/C23H23N3O2/c1-14-5-8-18-17(9-10-20(28-2)22(18)25-14)21-19(4-3-11-24-21)23(27)26-13-15-6-7-16(26)12-15/h3-5,8-11,15-16H,6-7,12-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyDJRUCZGPQJMUGQ-JKSUJKDBSA-N
XLogP4.24
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(8-methoxy-2-methylquinolin-5-yl)-3-pyridinyl]methanone?
The IUPAC name of [(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(8-methoxy-2-methylquinolin-5-yl)-3-pyridinyl]methanone (CID 119069680) is [(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(8-methoxy-2-methylquinolin-5-yl)-3-pyridinyl]methanone.
What is the SMILES notation for [(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(8-methoxy-2-methylquinolin-5-yl)-3-pyridinyl]methanone?
The canonical SMILES for [(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(8-methoxy-2-methylquinolin-5-yl)-3-pyridinyl]methanone is COc1ccc(-c2ncccc2C(=O)N2C[C@H]3CC[C@@H]2C3)c2ccc(C)nc12.
What is the InChIKey of [(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(8-methoxy-2-methylquinolin-5-yl)-3-pyridinyl]methanone?
The InChIKey is DJRUCZGPQJMUGQ-JKSUJKDBSA-N. The full InChI is InChI=1S/C23H23N3O2/c1-14-5-8-18-17(9-10-20(28-2)22(18)25-14)21-19(4-3-11-24-21)23(27)26-13-15-6-7-16(26)12-15/h3-5,8-11,15-16H,6-7,12-13H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of [(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(8-methoxy-2-methylquinolin-5-yl)-3-pyridinyl]methanone?
[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(8-methoxy-2-methylquinolin-5-yl)-3-pyridinyl]methanone has a molecular weight of 373.46 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-[2-(8-methoxy-2-methylquinolin-5-yl)-3-pyridinyl]methanone is sourced from PubChem (CID 119069680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).