1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(3-phenylmethoxyphenyl)propan-1-one

C28H30N2O2 — CID 121153426

IUPAC1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(3-phenylmethoxyphenyl)propan-1-one
SMILESO=C(CCc1cccc(OCc2ccccc2)c1)N1CC(N2CCc3ccccc3C2)C1
InChIInChI=1S/C28H30N2O2/c31-28(30-19-26(20-30)29-16-15-24-10-4-5-11-25(24)18-29)14-13-22-9-6-12-27(17-22)32-21-23-7-2-1-3-8-23/h1-12,17,26H,13-16,18-21H2
InChIKeyCOWDEHBQTPGYPS-UHFFFAOYSA-N
MW426.56 g/mol
LogP4.47
Rot. Bonds7

About 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(3-phenylmethoxyphenyl)propan-1-one

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(3-phenylmethoxyphenyl)propan-1-one (PubChem CID 121153426) has the molecular formula C28H30N2O2 and a molecular weight of 426.56 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(3-phenylmethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(3-phenylmethoxyphenyl)propan-1-one
PubChem CID121153426
Molecular FormulaC28H30N2O2
Molecular Weight426.56 g/mol
Exact Mass426.23
IUPAC Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(3-phenylmethoxyphenyl)propan-1-one
SMILESO=C(CCc1cccc(OCc2ccccc2)c1)N1CC(N2CCc3ccccc3C2)C1
InChIInChI=1S/C28H30N2O2/c31-28(30-19-26(20-30)29-16-15-24-10-4-5-11-25(24)18-29)14-13-22-9-6-12-27(17-22)32-21-23-7-2-1-3-8-23/h1-12,17,26H,13-16,18-21H2
InChIKeyCOWDEHBQTPGYPS-UHFFFAOYSA-N
XLogP4.47
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-3-(3-phenylmethoxyphenyl)propan-1-one
CID 100722205
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
CID 121153357
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-5-phenylpentan-1-one
CID 121153497
benzyl N-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-2-oxoethyl]carbamate
CID 121153569
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]butan-1-one;hydrochloride
CID 121017114
1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(3-phenylmethoxyphenyl)propan-1-one
CID 90594935
3-(benzenesulfonyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]propan-1-one
CID 121153383
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-2-(2-methylphenoxy)ethanone
CID 121153344
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(3-methoxyphenyl)methanone
CID 121153325
1'-[3-(3-phenylmethoxyphenyl)propanoyl]spiro[2-benzofuran-3,4'-piperidine]-1-one
CID 121142392
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 79410444
N-[3-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-oxopropyl]-2,6-difluorobenzenesulfonamide
CID 121153421

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(3-phenylmethoxyphenyl)propan-1-one?
The IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(3-phenylmethoxyphenyl)propan-1-one (CID 121153426) is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(3-phenylmethoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(3-phenylmethoxyphenyl)propan-1-one?
The canonical SMILES for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(3-phenylmethoxyphenyl)propan-1-one is O=C(CCc1cccc(OCc2ccccc2)c1)N1CC(N2CCc3ccccc3C2)C1.
What is the InChIKey of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(3-phenylmethoxyphenyl)propan-1-one?
The InChIKey is COWDEHBQTPGYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2/c31-28(30-19-26(20-30)29-16-15-24-10-4-5-11-25(24)18-29)14-13-22-9-6-12-27(17-22)32-21-23-7-2-1-3-8-23/h1-12,17,26H,13-16,18-21H2.
What are the key properties of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(3-phenylmethoxyphenyl)propan-1-one?
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(3-phenylmethoxyphenyl)propan-1-one has a molecular weight of 426.56 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(3-phenylmethoxyphenyl)propan-1-one is sourced from PubChem (CID 121153426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).