benzyl N-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-2-oxoethyl]carbamate

C22H25N3O3 — CID 121153569

IUPACbenzyl N-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-2-oxoethyl]carbamate
SMILESO=C(NCC(=O)N1CC(N2CCc3ccccc3C2)C1)OCc1ccccc1
InChIInChI=1S/C22H25N3O3/c26-21(12-23-22(27)28-16-17-6-2-1-3-7-17)25-14-20(15-25)24-11-10-18-8-4-5-9-19(18)13-24/h1-9,20H,10-16H2,(H,23,27)
InChIKeyHHCHLZITXWTWQB-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.18
Rot. Bonds5

About benzyl N-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-2-oxoethyl]carbamate

benzyl N-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 121153569) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is benzyl N-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-2-oxoethyl]carbamate
PubChem CID121153569
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Namebenzyl N-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-2-oxoethyl]carbamate
SMILESO=C(NCC(=O)N1CC(N2CCc3ccccc3C2)C1)OCc1ccccc1
InChIInChI=1S/C22H25N3O3/c26-21(12-23-22(27)28-16-17-6-2-1-3-7-17)25-14-20(15-25)24-11-10-18-8-4-5-9-19(18)13-24/h1-9,20H,10-16H2,(H,23,27)
InChIKeyHHCHLZITXWTWQB-UHFFFAOYSA-N
XLogP2.18
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-5-phenylpentan-1-one
CID 121153497
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-3-(3-phenylmethoxyphenyl)propan-1-one
CID 121153426
benzyl N-[2-(3-ethyl-4-hydroxypyrrolidin-1-yl)-2-oxoethyl]carbamate
CID 59347253
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]butan-1-one;hydrochloride
CID 121017114
benzyl N-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]carbamate;hydrochloride
CID 126843068
benzyl N-[2-(3-cyclohexylsulfonylazetidin-1-yl)-2-oxoethyl]carbamate
CID 90593963
3-(benzenesulfonyl)-1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]propan-1-one
CID 121153383
N-[2-[3-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)azetidin-1-yl]-2-oxoethyl]benzamide
CID 121154435
benzyl N-[2-[3-(2,5-dioxoimidazolidin-1-yl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 121159977
1-[(3R)-3-(3,4-dihydro-1H-isoquinolin-2-yl)pyrrolidin-1-yl]-3-(3-phenylmethoxyphenyl)propan-1-one
CID 100722205
benzyl N-[2-(2,2-dioxo-2λ6-thia-5-azabicyclo[2.2.1]heptan-5-yl)-2-oxoethyl]carbamate
CID 122273339
benzyl N-[2-oxo-2-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]ethyl]carbamate
CID 95338572

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-2-oxoethyl]carbamate (CID 121153569) is benzyl N-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-2-oxoethyl]carbamate is O=C(NCC(=O)N1CC(N2CCc3ccccc3C2)C1)OCc1ccccc1.
What is the InChIKey of benzyl N-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is HHCHLZITXWTWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c26-21(12-23-22(27)28-16-17-6-2-1-3-7-17)25-14-20(15-25)24-11-10-18-8-4-5-9-19(18)13-24/h1-9,20H,10-16H2,(H,23,27).
What are the key properties of benzyl N-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-2-oxoethyl]carbamate?
benzyl N-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 379.46 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 121153569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).