(E)-3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylprop-2-enamide

C19H17N3O2 — CID 178081584

IUPAC(E)-3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylprop-2-enamide
SMILESN/C=C(/C(=O)Nc1ccc2cnccc2c1)c1ccc(CO)cc1
InChIInChI=1S/C19H17N3O2/c20-10-18(14-3-1-13(12-23)2-4-14)19(24)22-17-6-5-16-11-21-8-7-15(16)9-17/h1-11,23H,12,20H2,(H,22,24)/b18-10+
InChIKeyIREAMUGNAYJZDZ-VCHYOVAHSA-N
MW319.36 g/mol
LogP2.67
Rot. Bonds4

About (E)-3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylprop-2-enamide

(E)-3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylprop-2-enamide (PubChem CID 178081584) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is (E)-3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylprop-2-enamide
PubChem CID178081584
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name(E)-3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylprop-2-enamide
SMILESN/C=C(/C(=O)Nc1ccc2cnccc2c1)c1ccc(CO)cc1
InChIInChI=1S/C19H17N3O2/c20-10-18(14-3-1-13(12-23)2-4-14)19(24)22-17-6-5-16-11-21-8-7-15(16)9-17/h1-11,23H,12,20H2,(H,22,24)/b18-10+
InChIKeyIREAMUGNAYJZDZ-VCHYOVAHSA-N
XLogP2.67
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylpropanamide
CID 139553989
3-amino-2-[4-(hydroxymethyl)phenyl]-N-[4-(1H-pyrazol-4-yl)phenyl]prop-2-enamide;dihydrochloride
CID 166026442
[(2S)-2-[4-(hydroxymethyl)phenyl]-3-(isoquinolin-6-ylamino)-3-oxopropyl] N-tert-butylcarbamate
CID 175545749
ethyl N-isoquinolin-6-ylcarbamate
CID 22674074
N-isoquinolin-6-ylpropanamide;dihydrochloride
CID 66599624
3-amino-N-isoquinolin-6-ylpropanamide;ethane
CID 153349000
[4-[2-(isoquinolin-6-ylamino)-2-oxoethyl]phenyl]methyl formate
CID 145314427
N-isoquinolin-6-ylbutanamide
CID 118007953
N-isoquinolin-6-yl-3-phenylpropanamide
CID 24999503
ethyl 2-(isoquinolin-7-ylamino)-2-oxoacetate
CID 58603917
N-isoquinolin-6-yl-2,2-dimethylpropanamide
CID 135199975
2-amino-N-isoquinolin-6-ylethanethioamide;cyclohexane
CID 143835731

Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylprop-2-enamide?
The IUPAC name of (E)-3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylprop-2-enamide (CID 178081584) is (E)-3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylprop-2-enamide.
What is the SMILES notation for (E)-3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylprop-2-enamide?
The canonical SMILES for (E)-3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylprop-2-enamide is N/C=C(/C(=O)Nc1ccc2cnccc2c1)c1ccc(CO)cc1.
What is the InChIKey of (E)-3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylprop-2-enamide?
The InChIKey is IREAMUGNAYJZDZ-VCHYOVAHSA-N. The full InChI is InChI=1S/C19H17N3O2/c20-10-18(14-3-1-13(12-23)2-4-14)19(24)22-17-6-5-16-11-21-8-7-15(16)9-17/h1-11,23H,12,20H2,(H,22,24)/b18-10+.
What are the key properties of (E)-3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylprop-2-enamide?
(E)-3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylprop-2-enamide has a molecular weight of 319.36 g/mol, XLogP of 2.67, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-[4-(hydroxymethyl)phenyl]-N-isoquinolin-6-ylprop-2-enamide is sourced from PubChem (CID 178081584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).