N-[4-(8-acetamido-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]prop-2-enamide

C21H21N3O3 — CID 166411781

IUPACN-[4-(8-acetamido-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCc3cccc(NC(C)=O)c3C2)cc1
InChIInChI=1S/C21H21N3O3/c1-3-20(26)23-17-9-7-16(8-10-17)21(27)24-12-11-15-5-4-6-19(18(15)13-24)22-14(2)25/h3-10H,1,11-13H2,2H3,(H,22,25)(H,23,26)
InChIKeyUFSOITFHKPBHCO-UHFFFAOYSA-N
MW363.42 g/mol
LogP2.97
Rot. Bonds4

About N-[4-(8-acetamido-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]prop-2-enamide

N-[4-(8-acetamido-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]prop-2-enamide (PubChem CID 166411781) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is N-[4-(8-acetamido-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(8-acetamido-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]prop-2-enamide
PubChem CID166411781
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC NameN-[4-(8-acetamido-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCc3cccc(NC(C)=O)c3C2)cc1
InChIInChI=1S/C21H21N3O3/c1-3-20(26)23-17-9-7-16(8-10-17)21(27)24-12-11-15-5-4-6-19(18(15)13-24)22-14(2)25/h3-10H,1,11-13H2,2H3,(H,22,25)(H,23,26)
InChIKeyUFSOITFHKPBHCO-UHFFFAOYSA-N
XLogP2.97
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-acetyl-3,4-dihydro-1H-isoquinolin-8-yl)prop-2-enamide
CID 143049262
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-8-yl)prop-2-enamide;molecular hydrogen
CID 143049261
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]acetamide
CID 690423
N-[4-(4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)phenyl]prop-2-enamide
CID 166420494
N-[4-(1-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl)phenyl]prop-2-enamide
CID 166403637
N-[4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide
CID 166411881
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-5-yl)acetamide
CID 10082667
N-[2-(6-methylpyridine-3-carbonyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetamide
CID 146085199
N-[4-[4-(3-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166411849
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]benzamide
CID 17018926
N-[4-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166403525
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylphenyl)methanone
CID 114523312

Frequently Asked Questions

What is the IUPAC name of N-[4-(8-acetamido-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]prop-2-enamide?
The IUPAC name of N-[4-(8-acetamido-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]prop-2-enamide (CID 166411781) is N-[4-(8-acetamido-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-(8-acetamido-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[4-(8-acetamido-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CCc3cccc(NC(C)=O)c3C2)cc1.
What is the InChIKey of N-[4-(8-acetamido-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]prop-2-enamide?
The InChIKey is UFSOITFHKPBHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-3-20(26)23-17-9-7-16(8-10-17)21(27)24-12-11-15-5-4-6-19(18(15)13-24)22-14(2)25/h3-10H,1,11-13H2,2H3,(H,22,25)(H,23,26).
What are the key properties of N-[4-(8-acetamido-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]prop-2-enamide?
N-[4-(8-acetamido-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]prop-2-enamide has a molecular weight of 363.42 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(8-acetamido-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]prop-2-enamide is sourced from PubChem (CID 166411781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).