tert-butyl 5,8-dimethoxy-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C21H31NO6 — CID 101422689

IUPACtert-butyl 5,8-dimethoxy-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1ccc(OC)c2c1CCN(C(=O)OC(C)(C)C)C2CC(=O)OC(C)C
InChIInChI=1S/C21H31NO6/c1-13(2)27-18(23)12-15-19-14(16(25-6)8-9-17(19)26-7)10-11-22(15)20(24)28-21(3,4)5/h8-9,13,15H,10-12H2,1-7H3
InChIKeyQRSDQZBELRKZKM-UHFFFAOYSA-N
MW393.48 g/mol
LogP3.88
Rot. Bonds5

About tert-butyl 5,8-dimethoxy-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 5,8-dimethoxy-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 101422689) has the molecular formula C21H31NO6 and a molecular weight of 393.48 g/mol. Its IUPAC name is tert-butyl 5,8-dimethoxy-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5,8-dimethoxy-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID101422689
Molecular FormulaC21H31NO6
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Nametert-butyl 5,8-dimethoxy-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1ccc(OC)c2c1CCN(C(=O)OC(C)(C)C)C2CC(=O)OC(C)C
InChIInChI=1S/C21H31NO6/c1-13(2)27-18(23)12-15-19-14(16(25-6)8-9-17(19)26-7)10-11-22(15)20(24)28-21(3,4)5/h8-9,13,15H,10-12H2,1-7H3
InChIKeyQRSDQZBELRKZKM-UHFFFAOYSA-N
XLogP3.88
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 5,8-dimethoxy-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

tert-butyl 7-bromo-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 101422691
tert-butyl 5-chloro-8-methoxy-1-[[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 170245527
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxopyrrolidin-2-yl]acetic acid
CID 82386519
tert-butyl 5-bromo-3-formyl-8-methoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 87658549
tert-butyl 2-(2-hydroxypropyl)-3-oxopyrrolidine-1-carboxylate
CID 83488081
tert-butyl 1-(3-hydroxypropyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 54768332
tert-butyl 9-(benzenesulfonyl)-1-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylate
CID 11755086
5-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-8-carboxylic acid
CID 154867968
tert-butyl (2S)-2-ethyl-3-oxopyrrolidine-1-carboxylate
CID 96612564
tert-butyl 2-ethyl-3-oxopyrrolidine-1-carboxylate
CID 82394195
tert-butyl 2-[(3-amino-4-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 82279506
tert-butyl 1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175898780

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5,8-dimethoxy-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 5,8-dimethoxy-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 101422689) is tert-butyl 5,8-dimethoxy-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 5,8-dimethoxy-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 5,8-dimethoxy-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is COc1ccc(OC)c2c1CCN(C(=O)OC(C)(C)C)C2CC(=O)OC(C)C.
What is the InChIKey of tert-butyl 5,8-dimethoxy-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is QRSDQZBELRKZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO6/c1-13(2)27-18(23)12-15-19-14(16(25-6)8-9-17(19)26-7)10-11-22(15)20(24)28-21(3,4)5/h8-9,13,15H,10-12H2,1-7H3.
What are the key properties of tert-butyl 5,8-dimethoxy-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 5,8-dimethoxy-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 393.48 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5,8-dimethoxy-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 101422689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).