isoquinolin-3-yl-[3-[(2-methylphenyl)methyl]azetidin-1-yl]methanone

C21H20N2O — CID 167938480

IUPACisoquinolin-3-yl-[3-[(2-methylphenyl)methyl]azetidin-1-yl]methanone
SMILESCc1ccccc1CC1CN(C(=O)c2cc3ccccc3cn2)C1
InChIInChI=1S/C21H20N2O/c1-15-6-2-3-7-17(15)10-16-13-23(14-16)21(24)20-11-18-8-4-5-9-19(18)12-22-20/h2-9,11-12,16H,10,13-14H2,1H3
InChIKeyXVBGHCCXPKYFRX-UHFFFAOYSA-N
MW316.40 g/mol
LogP3.86
Rot. Bonds3

About isoquinolin-3-yl-[3-[(2-methylphenyl)methyl]azetidin-1-yl]methanone

isoquinolin-3-yl-[3-[(2-methylphenyl)methyl]azetidin-1-yl]methanone (PubChem CID 167938480) has the molecular formula C21H20N2O and a molecular weight of 316.40 g/mol. Its IUPAC name is isoquinolin-3-yl-[3-[(2-methylphenyl)methyl]azetidin-1-yl]methanone.

Molecular Properties

Compound Nameisoquinolin-3-yl-[3-[(2-methylphenyl)methyl]azetidin-1-yl]methanone
PubChem CID167938480
Molecular FormulaC21H20N2O
Molecular Weight316.40 g/mol
Exact Mass316.16
IUPAC Nameisoquinolin-3-yl-[3-[(2-methylphenyl)methyl]azetidin-1-yl]methanone
SMILESCc1ccccc1CC1CN(C(=O)c2cc3ccccc3cn2)C1
InChIInChI=1S/C21H20N2O/c1-15-6-2-3-7-17(15)10-16-13-23(14-16)21(24)20-11-18-8-4-5-9-19(18)12-22-20/h2-9,11-12,16H,10,13-14H2,1H3
InChIKeyXVBGHCCXPKYFRX-UHFFFAOYSA-N
XLogP3.86
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[4-[bis[(3-methyl-2-pyridinyl)methyl]amino]piperidin-1-yl]-isoquinolin-3-ylmethanone
CID 58997033
tert-butyl 3-[(2-methylphenyl)methyl]azetidine-1-carboxylate
CID 156785826
isoquinolin-3-yl-[4-(propan-2-ylamino)piperidin-1-yl]methanone
CID 90380558
3-[(2-methylphenyl)methyl]-N-pyridin-3-ylazetidine-1-carboxamide
CID 71977787
[(3R)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-(5-methylpyrazin-2-yl)methanone
CID 26407024
cyclopropyl-[(3S)-3-[3-[(2-methylphenyl)methyl]azetidine-1-carbonyl]piperidin-1-yl]methanone
CID 97041610
(2-butyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-isoquinolin-3-ylmethanone
CID 45176515
1-[3-[(2-methylphenyl)methyl]azetidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)oxyethanone
CID 75426207
(6-hydroxy-4-pyridin-4-yl-1,4-diazepan-1-yl)-isoquinolin-3-ylmethanone
CID 74239660
isoquinolin-3-yl-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 138384006
isoquinolin-3-yl-[4-[(1S)-1-morpholin-4-ylethyl]piperidin-1-yl]methanone
CID 95861198
ethyl 4-[2-[1-(isoquinoline-3-carbonyl)piperidin-4-yl]-6-methylpyridine-3-carbonyl]piperazine-1-carboxylate
CID 3823001

Frequently Asked Questions

What is the IUPAC name of isoquinolin-3-yl-[3-[(2-methylphenyl)methyl]azetidin-1-yl]methanone?
The IUPAC name of isoquinolin-3-yl-[3-[(2-methylphenyl)methyl]azetidin-1-yl]methanone (CID 167938480) is isoquinolin-3-yl-[3-[(2-methylphenyl)methyl]azetidin-1-yl]methanone.
What is the SMILES notation for isoquinolin-3-yl-[3-[(2-methylphenyl)methyl]azetidin-1-yl]methanone?
The canonical SMILES for isoquinolin-3-yl-[3-[(2-methylphenyl)methyl]azetidin-1-yl]methanone is Cc1ccccc1CC1CN(C(=O)c2cc3ccccc3cn2)C1.
What is the InChIKey of isoquinolin-3-yl-[3-[(2-methylphenyl)methyl]azetidin-1-yl]methanone?
The InChIKey is XVBGHCCXPKYFRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O/c1-15-6-2-3-7-17(15)10-16-13-23(14-16)21(24)20-11-18-8-4-5-9-19(18)12-22-20/h2-9,11-12,16H,10,13-14H2,1H3.
What are the key properties of isoquinolin-3-yl-[3-[(2-methylphenyl)methyl]azetidin-1-yl]methanone?
isoquinolin-3-yl-[3-[(2-methylphenyl)methyl]azetidin-1-yl]methanone has a molecular weight of 316.40 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-3-yl-[3-[(2-methylphenyl)methyl]azetidin-1-yl]methanone is sourced from PubChem (CID 167938480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).