tert-butyl 6-(3-ethoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C20H29NO4 — CID 164531354

IUPACtert-butyl 6-(3-ethoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)CCc1ccc2c(c1)CCN(C(=O)OC(C)(C)C)C2C
InChIInChI=1S/C20H29NO4/c1-6-24-18(22)10-8-15-7-9-17-14(2)21(12-11-16(17)13-15)19(23)25-20(3,4)5/h7,9,13-14H,6,8,10-12H2,1-5H3
InChIKeyXVJBWRMPSRATBQ-UHFFFAOYSA-N
MW347.46 g/mol
LogP4.04
Rot. Bonds4

About tert-butyl 6-(3-ethoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-(3-ethoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 164531354) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is tert-butyl 6-(3-ethoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(3-ethoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID164531354
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Nametert-butyl 6-(3-ethoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCOC(=O)CCc1ccc2c(c1)CCN(C(=O)OC(C)(C)C)C2C
InChIInChI=1S/C20H29NO4/c1-6-24-18(22)10-8-15-7-9-17-14(2)21(12-11-16(17)13-15)19(23)25-20(3,4)5/h7,9,13-14H,6,8,10-12H2,1-5H3
InChIKeyXVJBWRMPSRATBQ-UHFFFAOYSA-N
XLogP4.04
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(3-ethoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-(3-ethoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 164531354) is tert-butyl 6-(3-ethoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(3-ethoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-(3-ethoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCOC(=O)CCc1ccc2c(c1)CCN(C(=O)OC(C)(C)C)C2C.
What is the InChIKey of tert-butyl 6-(3-ethoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is XVJBWRMPSRATBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-6-24-18(22)10-8-15-7-9-17-14(2)21(12-11-16(17)13-15)19(23)25-20(3,4)5/h7,9,13-14H,6,8,10-12H2,1-5H3.
What are the key properties of tert-butyl 6-(3-ethoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-(3-ethoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(3-ethoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 164531354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).