tert-butyl 3-amino-4-[6-(4-tert-butylcyclohexyl)oxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate

C27H42N2O4 — CID 70792249

IUPACtert-butyl 3-amino-4-[6-(4-tert-butylcyclohexyl)oxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)CC(N)C(=O)N1CCc2cc(OC3CCC(C(C)(C)C)CC3)ccc2C1
InChIInChI=1S/C27H42N2O4/c1-26(2,3)20-8-11-21(12-9-20)32-22-10-7-19-17-29(14-13-18(19)15-22)25(31)23(28)16-24(30)33-27(4,5)6/h7,10,15,20-21,23H,8-9,11-14,16-17,28H2,1-6H3
InChIKeyKHOMMHIZXKURDG-UHFFFAOYSA-N
MW458.64 g/mol
LogP4.61
Rot. Bonds5

About tert-butyl 3-amino-4-[6-(4-tert-butylcyclohexyl)oxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate

tert-butyl 3-amino-4-[6-(4-tert-butylcyclohexyl)oxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate (PubChem CID 70792249) has the molecular formula C27H42N2O4 and a molecular weight of 458.64 g/mol. Its IUPAC name is tert-butyl 3-amino-4-[6-(4-tert-butylcyclohexyl)oxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 3-amino-4-[6-(4-tert-butylcyclohexyl)oxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate
PubChem CID70792249
Molecular FormulaC27H42N2O4
Molecular Weight458.64 g/mol
Exact Mass458.31
IUPAC Nametert-butyl 3-amino-4-[6-(4-tert-butylcyclohexyl)oxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate
SMILESCC(C)(C)OC(=O)CC(N)C(=O)N1CCc2cc(OC3CCC(C(C)(C)C)CC3)ccc2C1
InChIInChI=1S/C27H42N2O4/c1-26(2,3)20-8-11-21(12-9-20)32-22-10-7-19-17-29(14-13-18(19)15-22)25(31)23(28)16-24(30)33-27(4,5)6/h7,10,15,20-21,23H,8-9,11-14,16-17,28H2,1-6H3
InChIKeyKHOMMHIZXKURDG-UHFFFAOYSA-N
XLogP4.61
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.64
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-4-[6-(4-tert-butylcyclohexyl)oxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate?
The IUPAC name of tert-butyl 3-amino-4-[6-(4-tert-butylcyclohexyl)oxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate (CID 70792249) is tert-butyl 3-amino-4-[6-(4-tert-butylcyclohexyl)oxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate.
What is the SMILES notation for tert-butyl 3-amino-4-[6-(4-tert-butylcyclohexyl)oxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate?
The canonical SMILES for tert-butyl 3-amino-4-[6-(4-tert-butylcyclohexyl)oxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate is CC(C)(C)OC(=O)CC(N)C(=O)N1CCc2cc(OC3CCC(C(C)(C)C)CC3)ccc2C1.
What is the InChIKey of tert-butyl 3-amino-4-[6-(4-tert-butylcyclohexyl)oxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate?
The InChIKey is KHOMMHIZXKURDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O4/c1-26(2,3)20-8-11-21(12-9-20)32-22-10-7-19-17-29(14-13-18(19)15-22)25(31)23(28)16-24(30)33-27(4,5)6/h7,10,15,20-21,23H,8-9,11-14,16-17,28H2,1-6H3.
What are the key properties of tert-butyl 3-amino-4-[6-(4-tert-butylcyclohexyl)oxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate?
tert-butyl 3-amino-4-[6-(4-tert-butylcyclohexyl)oxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate has a molecular weight of 458.64 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-4-[6-(4-tert-butylcyclohexyl)oxy-3,4-dihydro-1H-isoquinolin-2-yl]-4-oxobutanoate is sourced from PubChem (CID 70792249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).