tert-butyl 5-[(E)-3-[benzyl(2-hydroxyethyl)amino]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C26H32N2O4 — CID 121283448

IUPACtert-butyl 5-[(E)-3-[benzyl(2-hydroxyethyl)amino]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(/C=C/C(=O)N(CCO)Cc3ccccc3)cccc2C1
InChIInChI=1S/C26H32N2O4/c1-26(2,3)32-25(31)28-15-14-23-21(10-7-11-22(23)19-28)12-13-24(30)27(16-17-29)18-20-8-5-4-6-9-20/h4-13,29H,14-19H2,1-3H3/b13-12+
InChIKeyVVSQJDCVLWIUAI-OUKQBFOZSA-N
MW436.55 g/mol
LogP4.01
Rot. Bonds6

About tert-butyl 5-[(E)-3-[benzyl(2-hydroxyethyl)amino]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 5-[(E)-3-[benzyl(2-hydroxyethyl)amino]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 121283448) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is tert-butyl 5-[(E)-3-[benzyl(2-hydroxyethyl)amino]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(E)-3-[benzyl(2-hydroxyethyl)amino]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID121283448
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Nametert-butyl 5-[(E)-3-[benzyl(2-hydroxyethyl)amino]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(/C=C/C(=O)N(CCO)Cc3ccccc3)cccc2C1
InChIInChI=1S/C26H32N2O4/c1-26(2,3)32-25(31)28-15-14-23-21(10-7-11-22(23)19-28)12-13-24(30)27(16-17-29)18-20-8-5-4-6-9-20/h4-13,29H,14-19H2,1-3H3/b13-12+
InChIKeyVVSQJDCVLWIUAI-OUKQBFOZSA-N
XLogP4.01
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 5-[(E)-3-[benzyl(2-hydroxyethyl)amino]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

tert-butyl 5-[(E)-3-[cyclopropyl-[(2,3-dimethylphenyl)methyl]amino]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 130273197
tert-butyl 5-[(dimethylamino)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 20825953
(E)-N-benzyl-N-(2-hydroxyethyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 78854558
tert-butyl 5-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane;propane
CID 145043081
tert-butyl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;formaldehyde
CID 142416984
tert-butyl 2-[benzyl(2-hydroxyethyl)carbamoyl]pyrrolidine-1-carboxylate
CID 78854083
tert-butyl 4-(benzylamino)-1,3-dihydroisoindole-2-carboxylate
CID 172613733
tert-butyl 5-(phenylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 58064572
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-4-carboxylic acid
CID 57415656
5-[(E)-3-methoxy-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 155045563
tert-butyl 5-(1-benzylpyrrolidin-2-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 91462677
tert-butyl 5-(2,2,2-trifluoroethoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67376135

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(E)-3-[benzyl(2-hydroxyethyl)amino]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 5-[(E)-3-[benzyl(2-hydroxyethyl)amino]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 121283448) is tert-butyl 5-[(E)-3-[benzyl(2-hydroxyethyl)amino]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[(E)-3-[benzyl(2-hydroxyethyl)amino]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 5-[(E)-3-[benzyl(2-hydroxyethyl)amino]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2c(/C=C/C(=O)N(CCO)Cc3ccccc3)cccc2C1.
What is the InChIKey of tert-butyl 5-[(E)-3-[benzyl(2-hydroxyethyl)amino]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is VVSQJDCVLWIUAI-OUKQBFOZSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-26(2,3)32-25(31)28-15-14-23-21(10-7-11-22(23)19-28)12-13-24(30)27(16-17-29)18-20-8-5-4-6-9-20/h4-13,29H,14-19H2,1-3H3/b13-12+.
What are the key properties of tert-butyl 5-[(E)-3-[benzyl(2-hydroxyethyl)amino]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 5-[(E)-3-[benzyl(2-hydroxyethyl)amino]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 436.55 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(E)-3-[benzyl(2-hydroxyethyl)amino]-3-oxoprop-1-enyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 121283448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).