2-[1-[(3-hydroxy-2,2-dimethylbut-3-enyl)amino]ethenyl]-5-isoquinolin-7-ylpyridin-3-ol

C22H23N3O2 — CID 168937620

IUPAC2-[1-[(3-hydroxy-2,2-dimethylbut-3-enyl)amino]ethenyl]-5-isoquinolin-7-ylpyridin-3-ol
SMILESC=C(NCC(C)(C)C(=C)O)c1ncc(-c2ccc3ccncc3c2)cc1O
InChIInChI=1S/C22H23N3O2/c1-14(25-13-22(3,4)15(2)26)21-20(27)10-19(12-24-21)17-6-5-16-7-8-23-11-18(16)9-17/h5-12,25-27H,1-2,13H2,3-4H3
InChIKeyUKXXBWZQTSOMKK-UHFFFAOYSA-N
MW361.45 g/mol
LogP4.66
Rot. Bonds6

About 2-[1-[(3-hydroxy-2,2-dimethylbut-3-enyl)amino]ethenyl]-5-isoquinolin-7-ylpyridin-3-ol

2-[1-[(3-hydroxy-2,2-dimethylbut-3-enyl)amino]ethenyl]-5-isoquinolin-7-ylpyridin-3-ol (PubChem CID 168937620) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 2-[1-[(3-hydroxy-2,2-dimethylbut-3-enyl)amino]ethenyl]-5-isoquinolin-7-ylpyridin-3-ol.

Molecular Properties

Compound Name2-[1-[(3-hydroxy-2,2-dimethylbut-3-enyl)amino]ethenyl]-5-isoquinolin-7-ylpyridin-3-ol
PubChem CID168937620
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name2-[1-[(3-hydroxy-2,2-dimethylbut-3-enyl)amino]ethenyl]-5-isoquinolin-7-ylpyridin-3-ol
SMILESC=C(NCC(C)(C)C(=C)O)c1ncc(-c2ccc3ccncc3c2)cc1O
InChIInChI=1S/C22H23N3O2/c1-14(25-13-22(3,4)15(2)26)21-20(27)10-19(12-24-21)17-6-5-16-7-8-23-11-18(16)9-17/h5-12,25-27H,1-2,13H2,3-4H3
InChIKeyUKXXBWZQTSOMKK-UHFFFAOYSA-N
XLogP4.66
TPSA78.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

4-[1-[5-[6-(4-chloroanilino)naphthalen-2-yl]-3-methyl-2-pyridinyl]ethenylamino]-3,3-dimethylbut-1-en-2-ol
CID 168937779
3-[[3-hydroxy-5-(6-hydroxynaphthalen-2-yl)pyridine-2-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 168937715
5-[(Z)-2-amino-1-(2,3,4,5-tetrahydropyridin-6-yl)ethenyl]-2-[1-[(3-hydroxy-2,2-dimethylbut-3-enyl)amino]ethenyl]pyridin-3-ol
CID 168937724
2-[(3-hydroxy-5-naphthalen-2-ylpyridine-2-carbonyl)amino]acetic acid
CID 71477196
(2R)-2-hydroxy-3-[(3-hydroxy-5-naphthalen-2-ylpyridine-2-carbonyl)amino]propanoic acid
CID 168937585
2-isoquinolin-7-ylphenol
CID 68897209
methyl 3-[(3-hydroxy-5-naphthalen-2-ylpyridine-2-carbonyl)amino]-2-methylpropanoate
CID 168937798
7-(1-methylindazol-6-yl)isoquinoline
CID 166387565
4-isoquinolin-7-yl-N-methylpyridin-2-amine
CID 166371532
N-(5-isoquinolin-7-yl-2-methoxy-3-pyridinyl)methanesulfonamide
CID 155512208
ethane;5-(3-phenylphenyl)-2-prop-1-en-2-ylpyridin-3-ol
CID 168937750
2-(5-isoquinolin-7-yl-4-methyl-2-pyridinyl)propan-2-ol
CID 141437267

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-hydroxy-2,2-dimethylbut-3-enyl)amino]ethenyl]-5-isoquinolin-7-ylpyridin-3-ol?
The IUPAC name of 2-[1-[(3-hydroxy-2,2-dimethylbut-3-enyl)amino]ethenyl]-5-isoquinolin-7-ylpyridin-3-ol (CID 168937620) is 2-[1-[(3-hydroxy-2,2-dimethylbut-3-enyl)amino]ethenyl]-5-isoquinolin-7-ylpyridin-3-ol.
What is the SMILES notation for 2-[1-[(3-hydroxy-2,2-dimethylbut-3-enyl)amino]ethenyl]-5-isoquinolin-7-ylpyridin-3-ol?
The canonical SMILES for 2-[1-[(3-hydroxy-2,2-dimethylbut-3-enyl)amino]ethenyl]-5-isoquinolin-7-ylpyridin-3-ol is C=C(NCC(C)(C)C(=C)O)c1ncc(-c2ccc3ccncc3c2)cc1O.
What is the InChIKey of 2-[1-[(3-hydroxy-2,2-dimethylbut-3-enyl)amino]ethenyl]-5-isoquinolin-7-ylpyridin-3-ol?
The InChIKey is UKXXBWZQTSOMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-14(25-13-22(3,4)15(2)26)21-20(27)10-19(12-24-21)17-6-5-16-7-8-23-11-18(16)9-17/h5-12,25-27H,1-2,13H2,3-4H3.
What are the key properties of 2-[1-[(3-hydroxy-2,2-dimethylbut-3-enyl)amino]ethenyl]-5-isoquinolin-7-ylpyridin-3-ol?
2-[1-[(3-hydroxy-2,2-dimethylbut-3-enyl)amino]ethenyl]-5-isoquinolin-7-ylpyridin-3-ol has a molecular weight of 361.45 g/mol, XLogP of 4.66, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-hydroxy-2,2-dimethylbut-3-enyl)amino]ethenyl]-5-isoquinolin-7-ylpyridin-3-ol is sourced from PubChem (CID 168937620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).