tert-butyl 3-acetyl-7-octoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C24H37NO4 — CID 20673214

IUPACtert-butyl 3-acetyl-7-octoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCCCCCCCOc1ccc2c(c1)CN(C(=O)OC(C)(C)C)C(C(C)=O)C2
InChIInChI=1S/C24H37NO4/c1-6-7-8-9-10-11-14-28-21-13-12-19-16-22(18(2)26)25(17-20(19)15-21)23(27)29-24(3,4)5/h12-13,15,22H,6-11,14,16-17H2,1-5H3
InChIKeySUYNJHZBAQPRLL-UHFFFAOYSA-N
MW403.56 g/mol
LogP5.68
Rot. Bonds9

About tert-butyl 3-acetyl-7-octoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 3-acetyl-7-octoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 20673214) has the molecular formula C24H37NO4 and a molecular weight of 403.56 g/mol. Its IUPAC name is tert-butyl 3-acetyl-7-octoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-acetyl-7-octoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID20673214
Molecular FormulaC24H37NO4
Molecular Weight403.56 g/mol
Exact Mass403.27
IUPAC Nametert-butyl 3-acetyl-7-octoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCCCCCCCOc1ccc2c(c1)CN(C(=O)OC(C)(C)C)C(C(C)=O)C2
InChIInChI=1S/C24H37NO4/c1-6-7-8-9-10-11-14-28-21-13-12-19-16-22(18(2)26)25(17-20(19)15-21)23(27)29-24(3,4)5/h12-13,15,22H,6-11,14,16-17H2,1-5H3
InChIKeySUYNJHZBAQPRLL-UHFFFAOYSA-N
XLogP5.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.56
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 21224021
7-ethyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 131874314
6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 75247838
tert-butyl (3S)-3-acetyl-6-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118507531
2-O-tert-butyl 3-O-ethyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 18394395
tert-butyl 7-(4-piperidin-1-ylbutoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59640456
7-decoxy-9H-fluorene-2-carboxylic acid
CID 22153912
tert-butyl 3-(2-deuterioacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 158058747
[(3S)-3-(ethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid
CID 11165472
6-octadecoxynaphthalene-2-carboxylic acid
CID 71245003
tert-butyl 3-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126517039
2-[(2S)-6-heptoxy-1,2,3,4-tetrahydronaphthalen-2-yl]propan-2-amine
CID 71030229

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-acetyl-7-octoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 3-acetyl-7-octoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 20673214) is tert-butyl 3-acetyl-7-octoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 3-acetyl-7-octoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 3-acetyl-7-octoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCCCCCCCOc1ccc2c(c1)CN(C(=O)OC(C)(C)C)C(C(C)=O)C2.
What is the InChIKey of tert-butyl 3-acetyl-7-octoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is SUYNJHZBAQPRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO4/c1-6-7-8-9-10-11-14-28-21-13-12-19-16-22(18(2)26)25(17-20(19)15-21)23(27)29-24(3,4)5/h12-13,15,22H,6-11,14,16-17H2,1-5H3.
What are the key properties of tert-butyl 3-acetyl-7-octoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 3-acetyl-7-octoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 403.56 g/mol, XLogP of 5.68, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-acetyl-7-octoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 20673214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).