5-amino-6-[4-(2-aminopropan-2-yl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one

C18H21N3O — CID 11289432

IUPAC5-amino-6-[4-(2-aminopropan-2-yl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC(C)(N)c1ccc(-c2ccc3c(c2N)CCNC3=O)cc1
InChIInChI=1S/C18H21N3O/c1-18(2,20)12-5-3-11(4-6-12)13-7-8-15-14(16(13)19)9-10-21-17(15)22/h3-8H,9-10,19-20H2,1-2H3,(H,21,22)
InChIKeyDQOIYKQMWXJLOV-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.42
Rot. Bonds2

About 5-amino-6-[4-(2-aminopropan-2-yl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one

5-amino-6-[4-(2-aminopropan-2-yl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 11289432) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 5-amino-6-[4-(2-aminopropan-2-yl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name5-amino-6-[4-(2-aminopropan-2-yl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one
PubChem CID11289432
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name5-amino-6-[4-(2-aminopropan-2-yl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one
SMILESCC(C)(N)c1ccc(-c2ccc3c(c2N)CCNC3=O)cc1
InChIInChI=1S/C18H21N3O/c1-18(2,20)12-5-3-11(4-6-12)13-7-8-15-14(16(13)19)9-10-21-17(15)22/h3-8H,9-10,19-20H2,1-2H3,(H,21,22)
InChIKeyDQOIYKQMWXJLOV-UHFFFAOYSA-N
XLogP2.42
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(2-methylpropan-2-yl)oxy]-3,4-dihydro-2H-isoquinolin-1-one
CID 129046225
2-methyl-2-(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)propanenitrile
CID 59216518
5-[4-(2-aminopropan-2-yl)phenyl]-1H-indazol-4-amine;trihydrochloride
CID 23134481
5-[2-(2-hydroxy-2-methylpropyl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one
CID 167913292
1-chloro-2,5,6,7-tetrahydropyrrolo[3,4-c]pyridin-4-one
CID 138112918
5-bromo-6-fluoro-3,4-dihydro-2H-isoquinolin-1-one
CID 130876453
1-[4-(2-aminopropan-2-yl)phenyl]piperazine-2,5-dione
CID 117370686
4-[4-(2-aminopropan-2-yl)phenyl]-3-methylbenzonitrile
CID 121277703
5-amino-7-(3,5-dimethyl-1,2-dihydrotriazol-4-yl)-6-iodo-3,4-dihydro-2H-isoquinolin-1-one
CID 90246879
6-(2-amino-5-methyl-3-pyridinyl)-3,4-dihydro-2H-isoquinolin-1-one
CID 134451454
5-[[4-(1,1,2,2-tetrafluoro-2-methoxyethyl)phenyl]methylamino]-3,4-dihydro-2H-isoquinolin-1-one
CID 154877118
5-(2,3-dihydro-1-benzofuran-4-yl)-3,4-dihydro-2H-isoquinolin-1-one
CID 176510971

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-[4-(2-aminopropan-2-yl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one?
The IUPAC name of 5-amino-6-[4-(2-aminopropan-2-yl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 11289432) is 5-amino-6-[4-(2-aminopropan-2-yl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one.
What is the SMILES notation for 5-amino-6-[4-(2-aminopropan-2-yl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one?
The canonical SMILES for 5-amino-6-[4-(2-aminopropan-2-yl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one is CC(C)(N)c1ccc(-c2ccc3c(c2N)CCNC3=O)cc1.
What is the InChIKey of 5-amino-6-[4-(2-aminopropan-2-yl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one?
The InChIKey is DQOIYKQMWXJLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c1-18(2,20)12-5-3-11(4-6-12)13-7-8-15-14(16(13)19)9-10-21-17(15)22/h3-8H,9-10,19-20H2,1-2H3,(H,21,22).
What are the key properties of 5-amino-6-[4-(2-aminopropan-2-yl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one?
5-amino-6-[4-(2-aminopropan-2-yl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 295.39 g/mol, XLogP of 2.42, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-[4-(2-aminopropan-2-yl)phenyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 11289432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).