methyl (E)-3-[4-[[4-(1-oxo-3,4-dihydroisoquinolin-2-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoate

C25H28N2O3 — CID 67051197

IUPACmethyl (E)-3-[4-[[4-(1-oxo-3,4-dihydroisoquinolin-2-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(CN2CCC(N3CCc4ccccc4C3=O)CC2)cc1
InChIInChI=1S/C25H28N2O3/c1-30-24(28)11-10-19-6-8-20(9-7-19)18-26-15-13-22(14-16-26)27-17-12-21-4-2-3-5-23(21)25(27)29/h2-11,22H,12-18H2,1H3/b11-10+
InChIKeyGFBLSQZXVNKLOM-ZHACJKMWSA-N
MW404.51 g/mol
LogP3.54
Rot. Bonds5

About methyl (E)-3-[4-[[4-(1-oxo-3,4-dihydroisoquinolin-2-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoate

methyl (E)-3-[4-[[4-(1-oxo-3,4-dihydroisoquinolin-2-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoate (PubChem CID 67051197) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is methyl (E)-3-[4-[[4-(1-oxo-3,4-dihydroisoquinolin-2-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[[4-(1-oxo-3,4-dihydroisoquinolin-2-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoate
PubChem CID67051197
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Namemethyl (E)-3-[4-[[4-(1-oxo-3,4-dihydroisoquinolin-2-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(CN2CCC(N3CCc4ccccc4C3=O)CC2)cc1
InChIInChI=1S/C25H28N2O3/c1-30-24(28)11-10-19-6-8-20(9-7-19)18-26-15-13-22(14-16-26)27-17-12-21-4-2-3-5-23(21)25(27)29/h2-11,22H,12-18H2,1H3/b11-10+
InChIKeyGFBLSQZXVNKLOM-ZHACJKMWSA-N
XLogP3.54
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[4-[[4-(1-oxo-3,4-dihydroisoquinolin-2-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoate with MolForge

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Related Compounds

2-(1-benzylpiperidin-4-yl)-3,4-dihydroisoquinolin-1-one
CID 21430540
methyl (E)-3-[4-[(4-formylpiperidin-1-yl)methyl]phenyl]prop-2-enoate
CID 129121262
methyl 3-[4-[[4-(8-oxo-6-thiatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),4,10,12-pentaen-2-ylidene)piperidin-1-yl]methyl]phenyl]prop-2-enoate
CID 67051203
2-[1-[[4-(dimethylamino)phenyl]methyl]piperidin-4-yl]-3H-isoindol-1-one
CID 134788442
2-[1-(2-methoxybenzoyl)piperidin-4-yl]-3,4-dihydroisoquinolin-1-one
CID 110085561
methyl (E)-3-[4-[[3-(1H-indol-3-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoate
CID 46198003
methyl (E)-3-[4-[[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methyl]phenyl]prop-2-enoate
CID 58183044
(E)-3-[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)phenyl]prop-2-enehydrazide
CID 142124099
2-[1-[2-hydroxy-3-(3-methoxypyrazin-2-yl)oxypropyl]piperidin-4-yl]-3,4-dihydroisoquinolin-1-one
CID 12802132
1-acetyl-3-(1-benzylpiperidin-4-yl)-2H-quinazolin-4-one
CID 139817345
benzene;(E)-3-[4-[[4-[(cyclopropylamino)methyl]piperidin-1-yl]methyl]phenyl]-N-methyl-N-methylsulfanylprop-2-enamide
CID 145307580
3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]prop-2-enoic acid
CID 76908171

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[[4-(1-oxo-3,4-dihydroisoquinolin-2-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[[4-(1-oxo-3,4-dihydroisoquinolin-2-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoate (CID 67051197) is methyl (E)-3-[4-[[4-(1-oxo-3,4-dihydroisoquinolin-2-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[[4-(1-oxo-3,4-dihydroisoquinolin-2-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[[4-(1-oxo-3,4-dihydroisoquinolin-2-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(CN2CCC(N3CCc4ccccc4C3=O)CC2)cc1.
What is the InChIKey of methyl (E)-3-[4-[[4-(1-oxo-3,4-dihydroisoquinolin-2-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoate?
The InChIKey is GFBLSQZXVNKLOM-ZHACJKMWSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-30-24(28)11-10-19-6-8-20(9-7-19)18-26-15-13-22(14-16-26)27-17-12-21-4-2-3-5-23(21)25(27)29/h2-11,22H,12-18H2,1H3/b11-10+.
What are the key properties of methyl (E)-3-[4-[[4-(1-oxo-3,4-dihydroisoquinolin-2-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoate?
methyl (E)-3-[4-[[4-(1-oxo-3,4-dihydroisoquinolin-2-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoate has a molecular weight of 404.51 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[[4-(1-oxo-3,4-dihydroisoquinolin-2-yl)piperidin-1-yl]methyl]phenyl]prop-2-enoate is sourced from PubChem (CID 67051197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).