[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(4-methylphenyl)phenyl]methanone

C26H26N2O — CID 121153399

IUPAC[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(4-methylphenyl)phenyl]methanone
SMILESCc1ccc(-c2ccc(C(=O)N3CC(N4CCc5ccccc5C4)C3)cc2)cc1
InChIInChI=1S/C26H26N2O/c1-19-6-8-21(9-7-19)22-10-12-23(13-11-22)26(29)28-17-25(18-28)27-15-14-20-4-2-3-5-24(20)16-27/h2-13,25H,14-18H2,1H3
InChIKeyFVQBARAXAFPHDM-UHFFFAOYSA-N
MW382.51 g/mol
LogP4.54
Rot. Bonds3

About [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(4-methylphenyl)phenyl]methanone

[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(4-methylphenyl)phenyl]methanone (PubChem CID 121153399) has the molecular formula C26H26N2O and a molecular weight of 382.51 g/mol. Its IUPAC name is [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(4-methylphenyl)phenyl]methanone.

Molecular Properties

Compound Name[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(4-methylphenyl)phenyl]methanone
PubChem CID121153399
Molecular FormulaC26H26N2O
Molecular Weight382.51 g/mol
Exact Mass382.20
IUPAC Name[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(4-methylphenyl)phenyl]methanone
SMILESCc1ccc(-c2ccc(C(=O)N3CC(N4CCc5ccccc5C4)C3)cc2)cc1
InChIInChI=1S/C26H26N2O/c1-19-6-8-21(9-7-19)22-10-12-23(13-11-22)26(29)28-17-25(18-28)27-15-14-20-4-2-3-5-24(20)16-27/h2-13,25H,14-18H2,1H3
InChIKeyFVQBARAXAFPHDM-UHFFFAOYSA-N
XLogP4.54
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-(3,4-dichlorophenyl)phenyl]-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]methanone
CID 121153401
4-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidine-1-carbonyl]benzonitrile
CID 121153318
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(4-methylphenyl)azetidine-1-carboxamide
CID 121153626
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone;hydrochloride
CID 119099906
[3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-(4-thiophen-3-ylphenyl)methanone
CID 91814665
(4-chlorophenyl)-[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]methanone
CID 124711067
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 121153337
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(3-methoxyphenyl)methanone
CID 121153325
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(4-methylquinolin-6-yl)methanone
CID 121153452
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 121153523
(2-chlorophenyl)-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]methanone
CID 121017117
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 121017119

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(4-methylphenyl)phenyl]methanone?
The IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(4-methylphenyl)phenyl]methanone (CID 121153399) is [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(4-methylphenyl)phenyl]methanone.
What is the SMILES notation for [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(4-methylphenyl)phenyl]methanone?
The canonical SMILES for [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(4-methylphenyl)phenyl]methanone is Cc1ccc(-c2ccc(C(=O)N3CC(N4CCc5ccccc5C4)C3)cc2)cc1.
What is the InChIKey of [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(4-methylphenyl)phenyl]methanone?
The InChIKey is FVQBARAXAFPHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O/c1-19-6-8-21(9-7-19)22-10-12-23(13-11-22)26(29)28-17-25(18-28)27-15-14-20-4-2-3-5-24(20)16-27/h2-13,25H,14-18H2,1H3.
What are the key properties of [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(4-methylphenyl)phenyl]methanone?
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(4-methylphenyl)phenyl]methanone has a molecular weight of 382.51 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(4-methylphenyl)phenyl]methanone is sourced from PubChem (CID 121153399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).