tert-butyl 4-isoquinolin-8-yl-3,6-dihydro-2H-pyridine-1-carboxylate

C19H22N2O2 — CID 21070952

IUPACtert-butyl 4-isoquinolin-8-yl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cccc3ccncc23)CC1
InChIInChI=1S/C19H22N2O2/c1-19(2,3)23-18(22)21-11-8-15(9-12-21)16-6-4-5-14-7-10-20-13-17(14)16/h4-8,10,13H,9,11-12H2,1-3H3
InChIKeyNOJSXNUVMOOLOA-UHFFFAOYSA-N
MW310.40 g/mol
LogP4.26
Rot. Bonds1

About tert-butyl 4-isoquinolin-8-yl-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-isoquinolin-8-yl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 21070952) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is tert-butyl 4-isoquinolin-8-yl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-isoquinolin-8-yl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID21070952
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Nametert-butyl 4-isoquinolin-8-yl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2cccc3ccncc23)CC1
InChIInChI=1S/C19H22N2O2/c1-19(2,3)23-18(22)21-11-8-15(9-12-21)16-6-4-5-14-7-10-20-13-17(14)16/h4-8,10,13H,9,11-12H2,1-3H3
InChIKeyNOJSXNUVMOOLOA-UHFFFAOYSA-N
XLogP4.26
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 4-pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58913408
tert-butyl 4-(4-fluoronaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130377999
tert-butyl 4-thieno[2,3-b]pyridin-3-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 139630002
tert-butyl 4-[2-methoxy-3-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 172775887
tert-butyl 4-pyrimidin-5-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 142573654
tert-butyl 4-[2-(1-hydroxypropyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 58660089
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydroindole-1-carboxylic acid
CID 170160059
tert-butyl 4-[4-(2,3-difluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 90411607
tert-butyl 4-(2,3,4-trimethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 158431338
methyl 5-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]cinnoline-8-carboxylate
CID 166522158
tert-butyl 4-(3-acetylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 166095111

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-isoquinolin-8-yl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-isoquinolin-8-yl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 21070952) is tert-butyl 4-isoquinolin-8-yl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-isoquinolin-8-yl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-isoquinolin-8-yl-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2cccc3ccncc23)CC1.
What is the InChIKey of tert-butyl 4-isoquinolin-8-yl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is NOJSXNUVMOOLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-19(2,3)23-18(22)21-11-8-15(9-12-21)16-6-4-5-14-7-10-20-13-17(14)16/h4-8,10,13H,9,11-12H2,1-3H3.
What are the key properties of tert-butyl 4-isoquinolin-8-yl-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-isoquinolin-8-yl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 310.40 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-isoquinolin-8-yl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 21070952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).