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

C19H26N2O3 — CID 109024540

IUPAC3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
SMILESO=C(CCN1CCc2ccccc2C1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C19H26N2O3/c22-18(21-11-7-19(8-12-21)23-13-14-24-19)6-10-20-9-5-16-3-1-2-4-17(16)15-20/h1-4H,5-15H2
InChIKeyFDWRQOJQXGDWDH-UHFFFAOYSA-N
MW330.43 g/mol
LogP1.80
Rot. Bonds3

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

3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one (PubChem CID 109024540) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one.

Molecular Properties

Compound Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
PubChem CID109024540
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
SMILESO=C(CCN1CCc2ccccc2C1)N1CCC2(CC1)OCCO2
InChIInChI=1S/C19H26N2O3/c22-18(21-11-7-19(8-12-21)23-13-14-24-19)6-10-20-9-5-16-3-1-2-4-17(16)15-20/h1-4H,5-15H2
InChIKeyFDWRQOJQXGDWDH-UHFFFAOYSA-N
XLogP1.80
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one
CID 109024396
2-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 71892135
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-morpholin-4-ylpropan-1-one
CID 109015672
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 109017206
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoyl]piperazine-1-carbaldehyde
CID 109017784
3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 109027023
2-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-oxopropyl]isoindole-1,3-dione
CID 5083053
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-morpholin-4-ylpropan-1-one
CID 110688426
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 109024550
3-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 583481
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 110852332
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-1-ylpropan-1-one
CID 110688293

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one?
The IUPAC name of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one (CID 109024540) is 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one.
What is the SMILES notation for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one?
The canonical SMILES for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one is O=C(CCN1CCc2ccccc2C1)N1CCC2(CC1)OCCO2.
What is the InChIKey of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one?
The InChIKey is FDWRQOJQXGDWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3/c22-18(21-11-7-19(8-12-21)23-13-14-24-19)6-10-20-9-5-16-3-1-2-4-17(16)15-20/h1-4H,5-15H2.
What are the key properties of 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one?
3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one has a molecular weight of 330.43 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-1H-isoquinolin-2-yl)-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)propan-1-one is sourced from PubChem (CID 109024540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).