tert-butyl 6-(5-carbamoylcyclohepta-1,4,6-trien-1-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C22H26N2O4 — CID 142876456

IUPACtert-butyl 6-(5-carbamoylcyclohepta-1,4,6-trien-1-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(OC3=CCC=C(C(N)=O)C=C3)ccc2C1
InChIInChI=1S/C22H26N2O4/c1-22(2,3)28-21(26)24-12-11-16-13-19(10-8-17(16)14-24)27-18-6-4-5-15(7-9-18)20(23)25/h5-10,13H,4,11-12,14H2,1-3H3,(H2,23,25)
InChIKeyNDPCVXHJJAXVFC-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.61
Rot. Bonds3

About tert-butyl 6-(5-carbamoylcyclohepta-1,4,6-trien-1-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-(5-carbamoylcyclohepta-1,4,6-trien-1-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 142876456) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is tert-butyl 6-(5-carbamoylcyclohepta-1,4,6-trien-1-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(5-carbamoylcyclohepta-1,4,6-trien-1-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID142876456
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC Nametert-butyl 6-(5-carbamoylcyclohepta-1,4,6-trien-1-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2cc(OC3=CCC=C(C(N)=O)C=C3)ccc2C1
InChIInChI=1S/C22H26N2O4/c1-22(2,3)28-21(26)24-12-11-16-13-19(10-8-17(16)14-24)27-18-6-4-5-15(7-9-18)20(23)25/h5-10,13H,4,11-12,14H2,1-3H3,(H2,23,25)
InChIKeyNDPCVXHJJAXVFC-UHFFFAOYSA-N
XLogP3.61
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 6-(5-carbamoylcyclohepta-1,4,6-trien-1-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

tert-butyl 6-(3-chlorophenoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70276578
tert-butyl 6-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
CID 53487766
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid
CID 11357887
tert-butyl 6-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461233
tert-butyl 6-(3-methylbut-2-enoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 89441798
tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21250582
tert-butyl 6-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate;oxalic acid
CID 166000332
tert-butyl 6-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461198
tert-butyl 6-[(4-methoxyphenyl)carbamoylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 66935863
tert-butyl 7-(dimethylamino)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 139461216
tert-butyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84569944
tert-butyl 6-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 143307369

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(5-carbamoylcyclohepta-1,4,6-trien-1-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-(5-carbamoylcyclohepta-1,4,6-trien-1-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 142876456) is tert-butyl 6-(5-carbamoylcyclohepta-1,4,6-trien-1-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(5-carbamoylcyclohepta-1,4,6-trien-1-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-(5-carbamoylcyclohepta-1,4,6-trien-1-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2cc(OC3=CCC=C(C(N)=O)C=C3)ccc2C1.
What is the InChIKey of tert-butyl 6-(5-carbamoylcyclohepta-1,4,6-trien-1-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is NDPCVXHJJAXVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-22(2,3)28-21(26)24-12-11-16-13-19(10-8-17(16)14-24)27-18-6-4-5-15(7-9-18)20(23)25/h5-10,13H,4,11-12,14H2,1-3H3,(H2,23,25).
What are the key properties of tert-butyl 6-(5-carbamoylcyclohepta-1,4,6-trien-1-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-(5-carbamoylcyclohepta-1,4,6-trien-1-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 382.46 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(5-carbamoylcyclohepta-1,4,6-trien-1-yl)oxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 142876456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).