3-amino-2-(3,4-dihydroxyphenyl)-N-isoquinolin-6-ylpropanamide

C18H17N3O3 — CID 127026636

IUPAC3-amino-2-(3,4-dihydroxyphenyl)-N-isoquinolin-6-ylpropanamide
SMILESNCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(O)c(O)c1
InChIInChI=1S/C18H17N3O3/c19-9-15(12-2-4-16(22)17(23)8-12)18(24)21-14-3-1-13-10-20-6-5-11(13)7-14/h1-8,10,15,22-23H,9,19H2,(H,21,24)
InChIKeyVWNKWTPRMLMOGX-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.33
Rot. Bonds4

About 3-amino-2-(3,4-dihydroxyphenyl)-N-isoquinolin-6-ylpropanamide

3-amino-2-(3,4-dihydroxyphenyl)-N-isoquinolin-6-ylpropanamide (PubChem CID 127026636) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 3-amino-2-(3,4-dihydroxyphenyl)-N-isoquinolin-6-ylpropanamide.

Molecular Properties

Compound Name3-amino-2-(3,4-dihydroxyphenyl)-N-isoquinolin-6-ylpropanamide
PubChem CID127026636
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name3-amino-2-(3,4-dihydroxyphenyl)-N-isoquinolin-6-ylpropanamide
SMILESNCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(O)c(O)c1
InChIInChI=1S/C18H17N3O3/c19-9-15(12-2-4-16(22)17(23)8-12)18(24)21-14-3-1-13-10-20-6-5-11(13)7-14/h1-8,10,15,22-23H,9,19H2,(H,21,24)
InChIKeyVWNKWTPRMLMOGX-UHFFFAOYSA-N
XLogP2.33
TPSA108.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

AR-13324 M1 metabolite
CID 134128281
3-amino-2-(4-hydroxy-3-methylphenyl)-N-isoquinolin-6-ylpropanamide
CID 59563754
3-Amino-2-(4-(hydroxymethyl)phenyl)-N-(isoquinolin-6-yl)propanamide
CID 59563782
3-amino-2-(4-hydroxyphenyl)-N-isoquinolin-6-ylpropanamide
CID 70833218
3-amino-2-(3-hydroxyphenyl)-N-isoquinolin-6-ylpropanamide
CID 59563769
3-amino-2-(4-hydroxy-3-methoxyphenyl)-N-isoquinolin-6-ylpropanamide
CID 59563827
3-amino-N-isoquinolin-6-yl-2-(3-methoxyphenyl)propanamide
CID 123155509
3-amino-N-isoquinolin-6-yl-2-(4-methoxyphenyl)propanamide
CID 127026938
3-Isoquinolinecarboxamide, 6,7-dihydroxy-N-(phenylmethyl)-
CID 135408977
7,8-Dihydroxy-N-phenethylisoquinoline-3-carboxamide
CID 135478626
7,8-dihydroxy-N-phenyl-isoquinoline-3-carboxamide
CID 135417010
8-(3,4-dihydroxyphenyl)-8,10,11,12-tetrahydro-7H-benzo[a][4,7]phenanthrolin-9-one
CID 2886781

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(3,4-dihydroxyphenyl)-N-isoquinolin-6-ylpropanamide?
The IUPAC name of 3-amino-2-(3,4-dihydroxyphenyl)-N-isoquinolin-6-ylpropanamide (CID 127026636) is 3-amino-2-(3,4-dihydroxyphenyl)-N-isoquinolin-6-ylpropanamide.
What is the SMILES notation for 3-amino-2-(3,4-dihydroxyphenyl)-N-isoquinolin-6-ylpropanamide?
The canonical SMILES for 3-amino-2-(3,4-dihydroxyphenyl)-N-isoquinolin-6-ylpropanamide is NCC(C(=O)Nc1ccc2cnccc2c1)c1ccc(O)c(O)c1.
What is the InChIKey of 3-amino-2-(3,4-dihydroxyphenyl)-N-isoquinolin-6-ylpropanamide?
The InChIKey is VWNKWTPRMLMOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c19-9-15(12-2-4-16(22)17(23)8-12)18(24)21-14-3-1-13-10-20-6-5-11(13)7-14/h1-8,10,15,22-23H,9,19H2,(H,21,24).
What are the key properties of 3-amino-2-(3,4-dihydroxyphenyl)-N-isoquinolin-6-ylpropanamide?
3-amino-2-(3,4-dihydroxyphenyl)-N-isoquinolin-6-ylpropanamide has a molecular weight of 323.35 g/mol, XLogP of 2.33, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(3,4-dihydroxyphenyl)-N-isoquinolin-6-ylpropanamide is sourced from PubChem (CID 127026636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).