1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-5-phenylpentan-1-one

C23H28N2O — CID 121153497

IUPAC1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-5-phenylpentan-1-one
SMILESO=C(CCCCc1ccccc1)N1CC(N2CCc3ccccc3C2)C1
InChIInChI=1S/C23H28N2O/c26-23(13-7-4-10-19-8-2-1-3-9-19)25-17-22(18-25)24-15-14-20-11-5-6-12-21(20)16-24/h1-3,5-6,8-9,11-12,22H,4,7,10,13-18H2
InChIKeySEMBNKCZLKEHBH-UHFFFAOYSA-N
MW348.49 g/mol
LogP3.67
Rot. Bonds6

About 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-5-phenylpentan-1-one

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-5-phenylpentan-1-one (PubChem CID 121153497) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-5-phenylpentan-1-one.

Molecular Properties

Compound Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-5-phenylpentan-1-one
PubChem CID121153497
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Name1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-5-phenylpentan-1-one
SMILESO=C(CCCCc1ccccc1)N1CC(N2CCc3ccccc3C2)C1
InChIInChI=1S/C23H28N2O/c26-23(13-7-4-10-19-8-2-1-3-9-19)25-17-22(18-25)24-15-14-20-11-5-6-12-21(20)16-24/h1-3,5-6,8-9,11-12,22H,4,7,10,13-18H2
InChIKeySEMBNKCZLKEHBH-UHFFFAOYSA-N
XLogP3.67
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-4-phenylbutan-1-one
CID 121153492
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]butan-1-one;hydrochloride
CID 121017114
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]-3-(4-methoxyphenyl)propan-1-one
CID 121153357
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(3-phenylmethoxyphenyl)propan-1-one
CID 121153426
benzyl N-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-2-oxoethyl]carbamate
CID 121153569
2-cyclopropyl-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]ethanone
CID 121153583
1-[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-3-(3-phenylmethoxyphenyl)propan-1-one
CID 100722205
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3-phenylpropyl)acetamide
CID 113122234
11-phenyl-1-pyrrolidin-1-ylundecan-1-one
CID 10805309
1-(4-methylpiperazin-1-yl)-11-phenylundecan-1-one
CID 10545423
1-(4-methylpiperazin-1-yl)-7-phenylheptan-1-one
CID 10827239

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-5-phenylpentan-1-one?
The IUPAC name of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-5-phenylpentan-1-one (CID 121153497) is 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-5-phenylpentan-1-one.
What is the SMILES notation for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-5-phenylpentan-1-one?
The canonical SMILES for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-5-phenylpentan-1-one is O=C(CCCCc1ccccc1)N1CC(N2CCc3ccccc3C2)C1.
What is the InChIKey of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-5-phenylpentan-1-one?
The InChIKey is SEMBNKCZLKEHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O/c26-23(13-7-4-10-19-8-2-1-3-9-19)25-17-22(18-25)24-15-14-20-11-5-6-12-21(20)16-24/h1-3,5-6,8-9,11-12,22H,4,7,10,13-18H2.
What are the key properties of 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-5-phenylpentan-1-one?
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-5-phenylpentan-1-one has a molecular weight of 348.49 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-5-phenylpentan-1-one is sourced from PubChem (CID 121153497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).