tert-butyl 7-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C19H24N2O4 — CID 166113222

IUPACtert-butyl 7-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(C3CCC(=O)NC3=O)cc2C1
InChIInChI=1S/C19H24N2O4/c1-19(2,3)25-18(24)21-9-8-12-4-5-13(10-14(12)11-21)15-6-7-16(22)20-17(15)23/h4-5,10,15H,6-9,11H2,1-3H3,(H,20,22,23)
InChIKeyWHEHCMGXMHIOEF-UHFFFAOYSA-N
MW344.41 g/mol
LogP2.50
Rot. Bonds1

About tert-butyl 7-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 7-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 166113222) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is tert-butyl 7-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID166113222
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Nametert-butyl 7-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(C3CCC(=O)NC3=O)cc2C1
InChIInChI=1S/C19H24N2O4/c1-19(2,3)25-18(24)21-9-8-12-4-5-13(10-14(12)11-21)15-6-7-16(22)20-17(15)23/h4-5,10,15H,6-9,11H2,1-3H3,(H,20,22,23)
InChIKeyWHEHCMGXMHIOEF-UHFFFAOYSA-N
XLogP2.50
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 7-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 6-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461198
tert-butyl 4-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]azetidin-1-yl]piperidine-1-carboxylate
CID 177362869
tert-butyl 8-pyrrolidin-3-yl-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 131866227
tert-butyl 7-iodo-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67006732
tert-butyl 8-[4-(2,6-dioxopiperidin-3-yl)phenyl]-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 164540869
tert-butyl 2-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 170979463
tert-butyl 4-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperazine-1-carboxylate
CID 166113298
tert-butyl 7-(cyclopropylmethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 103773145
tert-butyl 7-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 57366402
tert-butyl 7-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461216
tert-butyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84569944
tert-butyl 2-[4-(2,6-dioxopiperidin-3-yl)phenyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 178005256

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 7-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 166113222) is tert-butyl 7-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 7-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 7-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(C3CCC(=O)NC3=O)cc2C1.
What is the InChIKey of tert-butyl 7-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is WHEHCMGXMHIOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-19(2,3)25-18(24)21-9-8-12-4-5-13(10-14(12)11-21)15-6-7-16(22)20-17(15)23/h4-5,10,15H,6-9,11H2,1-3H3,(H,20,22,23).
What are the key properties of tert-butyl 7-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 7-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 344.41 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(2,6-dioxopiperidin-3-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 166113222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).