tert-butyl 8-ethyl-6-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C19H29NO2 — CID 123611071

IUPACtert-butyl 8-ethyl-6-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCCc1cc(CC)c2c(c1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C19H29NO2/c1-6-8-14-11-15(7-2)17-13-20(10-9-16(17)12-14)18(21)22-19(3,4)5/h11-12H,6-10,13H2,1-5H3
InChIKeyCWWOEFRJZLFKPZ-UHFFFAOYSA-N
MW303.45 g/mol
LogP4.49
Rot. Bonds3

About tert-butyl 8-ethyl-6-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 8-ethyl-6-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 123611071) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is tert-butyl 8-ethyl-6-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-ethyl-6-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID123611071
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Nametert-butyl 8-ethyl-6-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCCCc1cc(CC)c2c(c1)CCN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C19H29NO2/c1-6-8-14-11-15(7-2)17-13-20(10-9-16(17)12-14)18(21)22-19(3,4)5/h11-12H,6-10,13H2,1-5H3
InChIKeyCWWOEFRJZLFKPZ-UHFFFAOYSA-N
XLogP4.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 6-[(4-ethyl-3-propylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane
CID 143733335
tert-butyl 3-ethyl-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate;carbon dioxide
CID 160686710
tert-butyl 5-methoxy-8-(4-methylpiperazin-1-yl)-6-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 69445767
tert-butyl 7-(3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 131866266
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 6-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;oxalic acid
CID 166000332
tert-butyl 4-(4-propylbenzoyl)piperazine-1-carboxylate
CID 52755296
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5-tetrahydro-2-benzazepine-8-carboxylic acid
CID 67108071
tert-butyl 8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 162458375
2-[5-[(2-methylpropan-2-yl)oxycarbonyl]-3-propyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]acetic acid
CID 82588780
tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 18173273
2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-furo[2,3-c]pyridin-2-yl]acetic acid
CID 84812091

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-ethyl-6-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 8-ethyl-6-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 123611071) is tert-butyl 8-ethyl-6-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 8-ethyl-6-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 8-ethyl-6-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is CCCc1cc(CC)c2c(c1)CCN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 8-ethyl-6-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is CWWOEFRJZLFKPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2/c1-6-8-14-11-15(7-2)17-13-20(10-9-16(17)12-14)18(21)22-19(3,4)5/h11-12H,6-10,13H2,1-5H3.
What are the key properties of tert-butyl 8-ethyl-6-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 8-ethyl-6-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 303.45 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-ethyl-6-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 123611071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).