3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-amino-5-chloro-4-pyridinyl)methanone

C15H20ClN3O — CID 114922388

IUPAC3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-amino-5-chloro-4-pyridinyl)methanone
SMILESNc1cc(C(=O)N2CCC3CCCCC3C2)c(Cl)cn1
InChIInChI=1S/C15H20ClN3O/c16-13-8-18-14(17)7-12(13)15(20)19-6-5-10-3-1-2-4-11(10)9-19/h7-8,10-11H,1-6,9H2,(H2,17,18)
InChIKeyVBMSBGLJTJZKNR-UHFFFAOYSA-N
MW293.80 g/mol
LogP2.97
Rot. Bonds1

About 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-amino-5-chloro-4-pyridinyl)methanone

3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-amino-5-chloro-4-pyridinyl)methanone (PubChem CID 114922388) has the molecular formula C15H20ClN3O and a molecular weight of 293.80 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-amino-5-chloro-4-pyridinyl)methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-amino-5-chloro-4-pyridinyl)methanone
PubChem CID114922388
Molecular FormulaC15H20ClN3O
Molecular Weight293.80 g/mol
Exact Mass293.13
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-amino-5-chloro-4-pyridinyl)methanone
SMILESNc1cc(C(=O)N2CCC3CCCCC3C2)c(Cl)cn1
InChIInChI=1S/C15H20ClN3O/c16-13-8-18-14(17)7-12(13)15(20)19-6-5-10-3-1-2-4-11(10)9-19/h7-8,10-11H,1-6,9H2,(H2,17,18)
InChIKeyVBMSBGLJTJZKNR-UHFFFAOYSA-N
XLogP2.97
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-amino-5-chloro-4-pyridinyl)methanone with MolForge

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Launch Full Analysis

Related Compounds

6-(2-amino-5-chloropyridine-4-carbonyl)-1,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-2-one
CID 114924225
(2-amino-5-chloro-4-pyridinyl)-(3-phenylpyrrolidin-1-yl)methanone
CID 114922444
(2-amino-5-chloro-4-pyridinyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 114923992
(2-amino-5-chloro-4-pyridinyl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 114923810
(2-amino-5-chloro-4-pyridinyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102966244
(2-amino-5-chloro-4-pyridinyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 107228718
(2-amino-5-chloro-4-pyridinyl)-(4-cyclopropylpiperazin-1-yl)methanone
CID 114923213
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(6-amino-3-pyridinyl)methanone
CID 55037357
(2-amino-5-chloro-4-pyridinyl)-(2-methylthiomorpholin-4-yl)methanone
CID 114924651
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(5-chloro-6-hydrazinyl-3-pyridinyl)methanone
CID 62236710
(2-amino-5-chloro-4-pyridinyl)-(2,6-dimethylthiomorpholin-4-yl)methanone
CID 114923710
3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl-[5-chloro-2-(methylamino)-4-pyridinyl]methanone
CID 114924253

Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-amino-5-chloro-4-pyridinyl)methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-amino-5-chloro-4-pyridinyl)methanone (CID 114922388) is 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-amino-5-chloro-4-pyridinyl)methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-amino-5-chloro-4-pyridinyl)methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-amino-5-chloro-4-pyridinyl)methanone is Nc1cc(C(=O)N2CCC3CCCCC3C2)c(Cl)cn1.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-amino-5-chloro-4-pyridinyl)methanone?
The InChIKey is VBMSBGLJTJZKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O/c16-13-8-18-14(17)7-12(13)15(20)19-6-5-10-3-1-2-4-11(10)9-19/h7-8,10-11H,1-6,9H2,(H2,17,18).
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-amino-5-chloro-4-pyridinyl)methanone?
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-amino-5-chloro-4-pyridinyl)methanone has a molecular weight of 293.80 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-amino-5-chloro-4-pyridinyl)methanone is sourced from PubChem (CID 114922388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).