[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone

C25H28N4O4 — CID 121153561

IUPAC[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
SMILESCOc1cc(-c2cc(C(=O)N3CC(N4CCc5ccccc5C4)C3)[nH]n2)cc(OC)c1OC
InChIInChI=1S/C25H28N4O4/c1-31-22-10-18(11-23(32-2)24(22)33-3)20-12-21(27-26-20)25(30)29-14-19(15-29)28-9-8-16-6-4-5-7-17(16)13-28/h4-7,10-12,19H,8-9,13-15H2,1-3H3,(H,26,27)
InChIKeyKJYUGOBOMPYVLS-UHFFFAOYSA-N
MW448.52 g/mol
LogP2.99
Rot. Bonds6

About [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone

[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone (PubChem CID 121153561) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
PubChem CID121153561
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
SMILESCOc1cc(-c2cc(C(=O)N3CC(N4CCc5ccccc5C4)C3)[nH]n2)cc(OC)c1OC
InChIInChI=1S/C25H28N4O4/c1-31-22-10-18(11-23(32-2)24(22)33-3)20-12-21(27-26-20)25(30)29-14-19(15-29)28-9-8-16-6-4-5-7-17(16)13-28/h4-7,10-12,19H,8-9,13-15H2,1-3H3,(H,26,27)
InChIKeyKJYUGOBOMPYVLS-UHFFFAOYSA-N
XLogP2.99
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone with MolForge

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Related Compounds

[3-(triazol-2-yl)pyrrolidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 121019080
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-(3-methoxyphenyl)methanone
CID 121153325
(4-pyrimidin-2-yloxypiperidin-1-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 90558812
2-[(3S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)piperidine-1-carbonyl]-5-methoxy-1H-pyridin-4-one
CID 95719935
5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 90587277
3-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4-dimethoxyphenyl)azetidine-1-carboxamide
CID 121153630
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[4-(4-methylphenyl)phenyl]methanone
CID 121153399
[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 122251472
2-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxypyridine-4-carbonitrile
CID 122252453
6-methyl-4-[1-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl]oxypyran-2-one
CID 86265508
(4-methyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-11-yl)-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone
CID 90628352
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-2-(2-methylphenoxy)ethanone
CID 121153344

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone?
The IUPAC name of [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone (CID 121153561) is [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone.
What is the SMILES notation for [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone?
The canonical SMILES for [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone is COc1cc(-c2cc(C(=O)N3CC(N4CCc5ccccc5C4)C3)[nH]n2)cc(OC)c1OC.
What is the InChIKey of [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone?
The InChIKey is KJYUGOBOMPYVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-31-22-10-18(11-23(32-2)24(22)33-3)20-12-21(27-26-20)25(30)29-14-19(15-29)28-9-8-16-6-4-5-7-17(16)13-28/h4-7,10-12,19H,8-9,13-15H2,1-3H3,(H,26,27).
What are the key properties of [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone?
[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone has a molecular weight of 448.52 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-[3-(3,4,5-trimethoxyphenyl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 121153561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).