2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide

C27H28N2O2 — CID 23544186

IUPAC2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide
SMILESO=C(NCC/C=C/c1ccccc1)c1ccccc1CN1CCc2cc(O)ccc2C1
InChIInChI=1S/C27H28N2O2/c30-25-14-13-23-19-29(17-15-22(23)18-25)20-24-11-4-5-12-26(24)27(31)28-16-7-6-10-21-8-2-1-3-9-21/h1-6,8-14,18,30H,7,15-17,19-20H2,(H,28,31)/b10-6+
InChIKeyFNBHRSRGFXKYCU-UXBLZVDNSA-N
MW412.53 g/mol
LogP4.78
Rot. Bonds7

About 2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide

2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide (PubChem CID 23544186) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is 2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide.

Molecular Properties

Compound Name2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide
PubChem CID23544186
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide
SMILESO=C(NCC/C=C/c1ccccc1)c1ccccc1CN1CCc2cc(O)ccc2C1
InChIInChI=1S/C27H28N2O2/c30-25-14-13-23-19-29(17-15-22(23)18-25)20-24-11-4-5-12-26(24)27(31)28-16-7-6-10-21-8-2-1-3-9-21/h1-6,8-14,18,30H,7,15-17,19-20H2,(H,28,31)/b10-6+
InChIKeyFNBHRSRGFXKYCU-UXBLZVDNSA-N
XLogP4.78
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide with MolForge

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Related Compounds

H-Dmt-Tic-Gly-NH-Bzl
CID 10864183
N-[(2-hydroxynaphthalen-1-yl)methyl]benzamide
CID 796808
H-Dmt-Tic-NH-(CH2)6-NH-Dmt-H
CID 44405653
H-Dmt-Tic-NH-(CH2)6-NH-Phe-H
CID 44405656
N(Me2)Tyr(2,6-diMe)-Tic-NHMe
CID 10835349
Biphenyl-4-carboxylic acid {4-[(5-hydroxy-1,2,3,4-tetrahydro-naphthalen-2-yl)-propyl-amino]-butyl}-amide
CID 19592091
N,N-diethyl-4-(4-(3-hydroxyphenyl)-1-phenethylpiperidin-4-yl)benzamide
CID 22729898
Biphenyl-4-carboxylic acid [4-(7-hydroxy-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl)-butyl]-amide
CID 44329321
(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 134355540
5-Hydroxy-1,2,3,4-tetrahydroisoquinolin-1-one
CID 13236663
H-Dmt-Tic-NH-CH2-CH2-NH2
CID 44436392
H-Tyr(2,6-diMe)-D-Tic-Gly-NHBn
CID 9849361

Frequently Asked Questions

What is the IUPAC name of 2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide?
The IUPAC name of 2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide (CID 23544186) is 2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide.
What is the SMILES notation for 2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide?
The canonical SMILES for 2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide is O=C(NCC/C=C/c1ccccc1)c1ccccc1CN1CCc2cc(O)ccc2C1.
What is the InChIKey of 2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide?
The InChIKey is FNBHRSRGFXKYCU-UXBLZVDNSA-N. The full InChI is InChI=1S/C27H28N2O2/c30-25-14-13-23-19-29(17-15-22(23)18-25)20-24-11-4-5-12-26(24)27(31)28-16-7-6-10-21-8-2-1-3-9-21/h1-6,8-14,18,30H,7,15-17,19-20H2,(H,28,31)/b10-6+.
What are the key properties of 2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide?
2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide has a molecular weight of 412.53 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-N-[(E)-4-phenylbut-3-enyl]benzamide is sourced from PubChem (CID 23544186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).