tert-butyl 6-[(4-ethyl-3-propylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane

C28H41NO3 — CID 143733335

IUPACtert-butyl 6-[(4-ethyl-3-propylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane
SMILESCC.CCCc1cc(OCc2ccc3c(c2)CCN(C(=O)OC(C)(C)C)C3)ccc1CC
InChIInChI=1S/C26H35NO3.C2H6/c1-6-8-21-16-24(12-11-20(21)7-2)29-18-19-9-10-23-17-27(14-13-22(23)15-19)25(28)30-26(3,4)5;1-2/h9-12,15-16H,6-8,13-14,17-18H2,1-5H3;1-2H3
InChIKeyFBNORMXANOYJTI-UHFFFAOYSA-N
MW439.64 g/mol
LogP7.10
Rot. Bonds6

About tert-butyl 6-[(4-ethyl-3-propylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane

tert-butyl 6-[(4-ethyl-3-propylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane (PubChem CID 143733335) has the molecular formula C28H41NO3 and a molecular weight of 439.64 g/mol. Its IUPAC name is tert-butyl 6-[(4-ethyl-3-propylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 6-[(4-ethyl-3-propylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane
PubChem CID143733335
Molecular FormulaC28H41NO3
Molecular Weight439.64 g/mol
Exact Mass439.31
IUPAC Nametert-butyl 6-[(4-ethyl-3-propylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane
SMILESCC.CCCc1cc(OCc2ccc3c(c2)CCN(C(=O)OC(C)(C)C)C3)ccc1CC
InChIInChI=1S/C26H35NO3.C2H6/c1-6-8-21-16-24(12-11-20(21)7-2)29-18-19-9-10-23-17-27(14-13-22(23)15-19)25(28)30-26(3,4)5;1-2/h9-12,15-16H,6-8,13-14,17-18H2,1-5H3;1-2H3
InChIKeyFBNORMXANOYJTI-UHFFFAOYSA-N
XLogP7.10
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.64
LogP ≤ 57.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 6-[(4-ethyl-3-propylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane with MolForge

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Related Compounds

tert-butyl 6-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;oxalic acid
CID 166000332
tert-butyl 8-ethyl-6-propyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 123611071
tert-butyl 7-(3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 131866266
tert-butyl 6-[(2-methylpyrazol-3-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 158892244
tert-butyl 6-(3-methylbut-2-enoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 89441798
tert-butyl 7-[(5-chlorothiophen-2-yl)methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167431950
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 7-(4-piperidin-1-ylbutoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59640456
tert-butyl 6-(imidazol-1-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 167025601
[5-[7-(bromomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]oxy-2,5-dimethylhexan-2-yl] 7-(bromomethyl)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 145004382
tert-butyl 3-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)azetidine-1-carboxylate
CID 134226495
tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
CID 53487766

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(4-ethyl-3-propylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane?
The IUPAC name of tert-butyl 6-[(4-ethyl-3-propylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane (CID 143733335) is tert-butyl 6-[(4-ethyl-3-propylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane.
What is the SMILES notation for tert-butyl 6-[(4-ethyl-3-propylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane?
The canonical SMILES for tert-butyl 6-[(4-ethyl-3-propylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane is CC.CCCc1cc(OCc2ccc3c(c2)CCN(C(=O)OC(C)(C)C)C3)ccc1CC.
What is the InChIKey of tert-butyl 6-[(4-ethyl-3-propylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane?
The InChIKey is FBNORMXANOYJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO3.C2H6/c1-6-8-21-16-24(12-11-20(21)7-2)29-18-19-9-10-23-17-27(14-13-22(23)15-19)25(28)30-26(3,4)5;1-2/h9-12,15-16H,6-8,13-14,17-18H2,1-5H3;1-2H3.
What are the key properties of tert-butyl 6-[(4-ethyl-3-propylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane?
tert-butyl 6-[(4-ethyl-3-propylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane has a molecular weight of 439.64 g/mol, XLogP of 7.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(4-ethyl-3-propylphenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate;ethane is sourced from PubChem (CID 143733335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).