isoquinolin-3-yl-[(1S,4S)-5-[(1S)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

C26H29N3O2 — CID 69451618

IUPACisoquinolin-3-yl-[(1S,4S)-5-[(1S)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCOc1ccc([C@H](C)N2C[C@@H]3C[C@H]2CN3C(=O)c2cc3ccccc3cn2)c(C)c1C
InChIInChI=1S/C26H29N3O2/c1-16-17(2)25(31-4)10-9-23(16)18(3)28-14-22-12-21(28)15-29(22)26(30)24-11-19-7-5-6-8-20(19)13-27-24/h5-11,13,18,21-22H,12,14-15H2,1-4H3/t18-,21-,22-/m0/s1
InChIKeyNJFLCEABTFHCCW-NYVOZVTQSA-N
MW415.54 g/mol
LogP4.52
Rot. Bonds4

About isoquinolin-3-yl-[(1S,4S)-5-[(1S)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

isoquinolin-3-yl-[(1S,4S)-5-[(1S)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 69451618) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is isoquinolin-3-yl-[(1S,4S)-5-[(1S)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.

Molecular Properties

Compound Nameisoquinolin-3-yl-[(1S,4S)-5-[(1S)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID69451618
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Nameisoquinolin-3-yl-[(1S,4S)-5-[(1S)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCOc1ccc([C@H](C)N2C[C@@H]3C[C@H]2CN3C(=O)c2cc3ccccc3cn2)c(C)c1C
InChIInChI=1S/C26H29N3O2/c1-16-17(2)25(31-4)10-9-23(16)18(3)28-14-22-12-21(28)15-29(22)26(30)24-11-19-7-5-6-8-20(19)13-27-24/h5-11,13,18,21-22H,12,14-15H2,1-4H3/t18-,21-,22-/m0/s1
InChIKeyNJFLCEABTFHCCW-NYVOZVTQSA-N
XLogP4.52
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze isoquinolin-3-yl-[(1S,4S)-5-[(1S)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of isoquinolin-3-yl-[(1S,4S)-5-[(1S)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The IUPAC name of isoquinolin-3-yl-[(1S,4S)-5-[(1S)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 69451618) is isoquinolin-3-yl-[(1S,4S)-5-[(1S)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone.
What is the SMILES notation for isoquinolin-3-yl-[(1S,4S)-5-[(1S)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The canonical SMILES for isoquinolin-3-yl-[(1S,4S)-5-[(1S)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is COc1ccc([C@H](C)N2C[C@@H]3C[C@H]2CN3C(=O)c2cc3ccccc3cn2)c(C)c1C.
What is the InChIKey of isoquinolin-3-yl-[(1S,4S)-5-[(1S)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is NJFLCEABTFHCCW-NYVOZVTQSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-16-17(2)25(31-4)10-9-23(16)18(3)28-14-22-12-21(28)15-29(22)26(30)24-11-19-7-5-6-8-20(19)13-27-24/h5-11,13,18,21-22H,12,14-15H2,1-4H3/t18-,21-,22-/m0/s1.
What are the key properties of isoquinolin-3-yl-[(1S,4S)-5-[(1S)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
isoquinolin-3-yl-[(1S,4S)-5-[(1S)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 415.54 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-3-yl-[(1S,4S)-5-[(1S)-1-(4-methoxy-2,3-dimethylphenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 69451618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).