tert-butyl 6-(cyclohexylmethylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C22H33N3O3 — CID 66935732

IUPACtert-butyl 6-(cyclohexylmethylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(NC(=O)NCC3CCCCC3)ccc2C1
InChIInChI=1S/C22H33N3O3/c1-22(2,3)28-21(27)25-12-11-17-13-19(10-9-18(17)15-25)24-20(26)23-14-16-7-5-4-6-8-16/h9-10,13,16H,4-8,11-12,14-15H2,1-3H3,(H2,23,24,26)
InChIKeyAXKYIFBYXVIJEG-UHFFFAOYSA-N
MW387.52 g/mol
LogP4.68
Rot. Bonds3

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

tert-butyl 6-(cyclohexylmethylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 66935732) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is tert-butyl 6-(cyclohexylmethylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(cyclohexylmethylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID66935732
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Nametert-butyl 6-(cyclohexylmethylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(NC(=O)NCC3CCCCC3)ccc2C1
InChIInChI=1S/C22H33N3O3/c1-22(2,3)28-21(27)25-12-11-17-13-19(10-9-18(17)15-25)24-20(26)23-14-16-7-5-4-6-8-16/h9-10,13,16H,4-8,11-12,14-15H2,1-3H3,(H2,23,24,26)
InChIKeyAXKYIFBYXVIJEG-UHFFFAOYSA-N
XLogP4.68
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze tert-butyl 6-(cyclohexylmethylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

tert-butyl 7-(cyclopropylmethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 103773145
tert-butyl 6-[(4-methoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66935863
tert-butyl 6-(phenylmethoxycarbonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67307910
tert-butyl 6-[(2,5-dimethylpyrazol-3-yl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66935951
tert-butyl 6-[(5-chloro-3-pyridinyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66935912
tert-butyl 6-[(2-ethoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66936050
1-(cyclohexylmethyl)-3-(1,2,3,4-tetrahydroisoquinolin-6-yl)urea
CID 66936252
tert-butyl 6-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461198
tert-butyl 5-(cyclopropanecarbonylamino)-1,3-dihydroisoindole-2-carboxylate
CID 153322492
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 6-[(4-aminophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 90105359
tert-butyl 6-(oxan-4-ylsulfonylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 118017295

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(cyclohexylmethylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-(cyclohexylmethylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 66935732) is tert-butyl 6-(cyclohexylmethylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(cyclohexylmethylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-(cyclohexylmethylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(NC(=O)NCC3CCCCC3)ccc2C1.
What is the InChIKey of tert-butyl 6-(cyclohexylmethylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is AXKYIFBYXVIJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3/c1-22(2,3)28-21(27)25-12-11-17-13-19(10-9-18(17)15-25)24-20(26)23-14-16-7-5-4-6-8-16/h9-10,13,16H,4-8,11-12,14-15H2,1-3H3,(H2,23,24,26).
What are the key properties of tert-butyl 6-(cyclohexylmethylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-(cyclohexylmethylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 387.52 g/mol, XLogP of 4.68, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(cyclohexylmethylcarbamoylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 66935732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).