tert-butyl 2-[7-[3-(4-tert-butylphenyl)prop-2-enoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate

C28H36N2O3 — CID 76617244

IUPACtert-butyl 2-[7-[3-(4-tert-butylphenyl)prop-2-enoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCc2ccc(NC(=O)C=Cc3ccc(C(C)(C)C)cc3)cc2C1
InChIInChI=1S/C28H36N2O3/c1-27(2,3)23-11-7-20(8-12-23)9-14-25(31)29-24-13-10-21-15-16-30(18-22(21)17-24)19-26(32)33-28(4,5)6/h7-14,17H,15-16,18-19H2,1-6H3,(H,29,31)
InChIKeyOEDOOROYOSHKOH-UHFFFAOYSA-N
MW448.61 g/mol
LogP5.34
Rot. Bonds5

About tert-butyl 2-[7-[3-(4-tert-butylphenyl)prop-2-enoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate

tert-butyl 2-[7-[3-(4-tert-butylphenyl)prop-2-enoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate (PubChem CID 76617244) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is tert-butyl 2-[7-[3-(4-tert-butylphenyl)prop-2-enoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[7-[3-(4-tert-butylphenyl)prop-2-enoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
PubChem CID76617244
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC Nametert-butyl 2-[7-[3-(4-tert-butylphenyl)prop-2-enoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
SMILESCC(C)(C)OC(=O)CN1CCc2ccc(NC(=O)C=Cc3ccc(C(C)(C)C)cc3)cc2C1
InChIInChI=1S/C28H36N2O3/c1-27(2,3)23-11-7-20(8-12-23)9-14-25(31)29-24-13-10-21-15-16-30(18-22(21)17-24)19-26(32)33-28(4,5)6/h7-14,17H,15-16,18-19H2,1-6H3,(H,29,31)
InChIKeyOEDOOROYOSHKOH-UHFFFAOYSA-N
XLogP5.34
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-tert-butylphenyl)-N-naphthalen-2-ylprop-2-enamide
CID 6273647
3-(4-tert-butylphenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 4157185
1-(7-tert-butyl-3,4-dihydro-1H-isoquinolin-2-yl)propan-2-one
CID 90188718
N-(4-tert-butylphenyl)-3-(4-phenylphenyl)prop-2-enamide
CID 4136318
(E)-N-(4-chlorophenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide
CID 70303360
ethyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
CID 70076903
3-(4-tert-butylphenyl)-N-(1,3,3-trimethyl-2H-indol-6-yl)prop-2-enamide
CID 68873887
5-[[(E)-3-phenylprop-2-enoyl]amino]-1,3-dihydroisoindole-2-carboxylic acid
CID 138520821
(E)-N-(4-tert-butylphenyl)-3-pyridin-4-ylprop-2-enamide
CID 39399792
(E)-N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 7914020
3-(4-tert-butylphenyl)-N-(3-phenoxyphenyl)prop-2-enamide
CID 76617235
methyl 7-[[(E)-3-thiophen-3-ylprop-2-enoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 121034883

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[7-[3-(4-tert-butylphenyl)prop-2-enoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate?
The IUPAC name of tert-butyl 2-[7-[3-(4-tert-butylphenyl)prop-2-enoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate (CID 76617244) is tert-butyl 2-[7-[3-(4-tert-butylphenyl)prop-2-enoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[7-[3-(4-tert-butylphenyl)prop-2-enoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[7-[3-(4-tert-butylphenyl)prop-2-enoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate is CC(C)(C)OC(=O)CN1CCc2ccc(NC(=O)C=Cc3ccc(C(C)(C)C)cc3)cc2C1.
What is the InChIKey of tert-butyl 2-[7-[3-(4-tert-butylphenyl)prop-2-enoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate?
The InChIKey is OEDOOROYOSHKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O3/c1-27(2,3)23-11-7-20(8-12-23)9-14-25(31)29-24-13-10-21-15-16-30(18-22(21)17-24)19-26(32)33-28(4,5)6/h7-14,17H,15-16,18-19H2,1-6H3,(H,29,31).
What are the key properties of tert-butyl 2-[7-[3-(4-tert-butylphenyl)prop-2-enoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate?
tert-butyl 2-[7-[3-(4-tert-butylphenyl)prop-2-enoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate has a molecular weight of 448.61 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[7-[3-(4-tert-butylphenyl)prop-2-enoylamino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate is sourced from PubChem (CID 76617244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).