2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone

C18H24N2O3 — CID 71892135

IUPAC2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
SMILESO=C(CN1CCc2ccccc2C1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C18H24N2O3/c21-17(20-9-6-18(7-10-20)22-11-12-23-18)14-19-8-5-15-3-1-2-4-16(15)13-19/h1-4H,5-14H2
InChIKeyNJMJFZBHHHWDCP-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.41
Rot. Bonds2

About 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone

2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone (PubChem CID 71892135) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone.

Molecular Properties

Compound Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
PubChem CID71892135
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
SMILESO=C(CN1CCc2ccccc2C1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C18H24N2O3/c21-17(20-9-6-18(7-10-20)22-11-12-23-18)14-19-8-5-15-3-1-2-4-16(15)13-19/h1-4H,5-14H2
InChIKeyNJMJFZBHHHWDCP-UHFFFAOYSA-N
XLogP1.41
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone with MolForge

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Related Compounds

3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
CID 109024540
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
CID 109024396
ethyl 4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)acetyl]piperazine-1-carboxylate
CID 109000030
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]ethanone;formic acid
CID 166598754
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]ethanone
CID 87015862
8-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,4-dioxa-8-azaspiro[4.5]decane
CID 51077690
1-(4-cyclopentylpiperazin-1-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 57420589
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 55573054
2-[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 87016586
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-morpholin-4-ylpropan-1-one
CID 109015672
2-(4-aminopiperidin-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 43556488
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103728470

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The IUPAC name of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone (CID 71892135) is 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone.
What is the SMILES notation for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The canonical SMILES for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone is O=C(CN1CCc2ccccc2C1)N1CCC2(CC1)OCCO2.
What is the InChIKey of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
The InChIKey is NJMJFZBHHHWDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3/c21-17(20-9-6-18(7-10-20)22-11-12-23-18)14-19-8-5-15-3-1-2-4-16(15)13-19/h1-4H,5-14H2.
What are the key properties of 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone?
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone has a molecular weight of 316.40 g/mol, XLogP of 1.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone is sourced from PubChem (CID 71892135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).