tert-butyl (3S)-3-[(1-oxo-2H-isoquinolin-6-yl)oxy]piperidine-1-carboxylate;6-[(3S)-piperidin-3-yl]oxy-2H-isoquinolin-1-one

C33H40N4O6 — CID 162245361

IUPACtert-butyl (3S)-3-[(1-oxo-2H-isoquinolin-6-yl)oxy]piperidine-1-carboxylate;6-[(3S)-piperidin-3-yl]oxy-2H-isoquinolin-1-one
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Oc2ccc3c(=O)[nH]ccc3c2)C1.O=c1[nH]ccc2cc(O[C@H]3CCCNC3)ccc12
InChIInChI=1S/C19H24N2O4.C14H16N2O2/c1-19(2,3)25-18(23)21-10-4-5-15(12-21)24-14-6-7-16-13(11-14)8-9-20-17(16)22;17-14-13-4-3-11(8-10(13)5-7-16-14)18-12-2-1-6-15-9-12/h6-9,11,15H,4-5,10,12H2,1-3H3,(H,20,22);3-5,7-8,12,15H,1-2,6,9H2,(H,16,17)/t15-;12-/m00/s1
InChIKeyZXGMBKAUCBEJSR-AYKMAULUSA-N
MW588.71 g/mol
LogP4.97
Rot. Bonds4

About tert-butyl (3S)-3-[(1-oxo-2H-isoquinolin-6-yl)oxy]piperidine-1-carboxylate;6-[(3S)-piperidin-3-yl]oxy-2H-isoquinolin-1-one

tert-butyl (3S)-3-[(1-oxo-2H-isoquinolin-6-yl)oxy]piperidine-1-carboxylate;6-[(3S)-piperidin-3-yl]oxy-2H-isoquinolin-1-one (PubChem CID 162245361) has the molecular formula C33H40N4O6 and a molecular weight of 588.71 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(1-oxo-2H-isoquinolin-6-yl)oxy]piperidine-1-carboxylate;6-[(3S)-piperidin-3-yl]oxy-2H-isoquinolin-1-one.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(1-oxo-2H-isoquinolin-6-yl)oxy]piperidine-1-carboxylate;6-[(3S)-piperidin-3-yl]oxy-2H-isoquinolin-1-one
PubChem CID162245361
Molecular FormulaC33H40N4O6
Molecular Weight588.71 g/mol
Exact Mass588.29
IUPAC Nametert-butyl (3S)-3-[(1-oxo-2H-isoquinolin-6-yl)oxy]piperidine-1-carboxylate;6-[(3S)-piperidin-3-yl]oxy-2H-isoquinolin-1-one
SMILESCC(C)(C)OC(=O)N1CCC[C@H](Oc2ccc3c(=O)[nH]ccc3c2)C1.O=c1[nH]ccc2cc(O[C@H]3CCCNC3)ccc12
InChIInChI=1S/C19H24N2O4.C14H16N2O2/c1-19(2,3)25-18(23)21-10-4-5-15(12-21)24-14-6-7-16-13(11-14)8-9-20-17(16)22;17-14-13-4-3-11(8-10(13)5-7-16-14)18-12-2-1-6-15-9-12/h6-9,11,15H,4-5,10,12H2,1-3H3,(H,20,22);3-5,7-8,12,15H,1-2,6,9H2,(H,16,17)/t15-;12-/m00/s1
InChIKeyZXGMBKAUCBEJSR-AYKMAULUSA-N
XLogP4.97
TPSA125.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.71
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3S)-3-[(1-oxo-2H-isoquinolin-6-yl)oxy]piperidine-1-carboxylate;6-[(3S)-piperidin-3-yl]oxy-2H-isoquinolin-1-one with MolForge

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Related Compounds

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tert-butyl 3-(3-amino-5-fluorophenoxy)piperidine-1-carboxylate
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CID 25109597
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(1-oxo-2H-isoquinolin-6-yl)oxy]piperidine-1-carboxylate;6-[(3S)-piperidin-3-yl]oxy-2H-isoquinolin-1-one?
The IUPAC name of tert-butyl (3S)-3-[(1-oxo-2H-isoquinolin-6-yl)oxy]piperidine-1-carboxylate;6-[(3S)-piperidin-3-yl]oxy-2H-isoquinolin-1-one (CID 162245361) is tert-butyl (3S)-3-[(1-oxo-2H-isoquinolin-6-yl)oxy]piperidine-1-carboxylate;6-[(3S)-piperidin-3-yl]oxy-2H-isoquinolin-1-one.
What is the SMILES notation for tert-butyl (3S)-3-[(1-oxo-2H-isoquinolin-6-yl)oxy]piperidine-1-carboxylate;6-[(3S)-piperidin-3-yl]oxy-2H-isoquinolin-1-one?
The canonical SMILES for tert-butyl (3S)-3-[(1-oxo-2H-isoquinolin-6-yl)oxy]piperidine-1-carboxylate;6-[(3S)-piperidin-3-yl]oxy-2H-isoquinolin-1-one is CC(C)(C)OC(=O)N1CCC[C@H](Oc2ccc3c(=O)[nH]ccc3c2)C1.O=c1[nH]ccc2cc(O[C@H]3CCCNC3)ccc12.
What is the InChIKey of tert-butyl (3S)-3-[(1-oxo-2H-isoquinolin-6-yl)oxy]piperidine-1-carboxylate;6-[(3S)-piperidin-3-yl]oxy-2H-isoquinolin-1-one?
The InChIKey is ZXGMBKAUCBEJSR-AYKMAULUSA-N. The full InChI is InChI=1S/C19H24N2O4.C14H16N2O2/c1-19(2,3)25-18(23)21-10-4-5-15(12-21)24-14-6-7-16-13(11-14)8-9-20-17(16)22;17-14-13-4-3-11(8-10(13)5-7-16-14)18-12-2-1-6-15-9-12/h6-9,11,15H,4-5,10,12H2,1-3H3,(H,20,22);3-5,7-8,12,15H,1-2,6,9H2,(H,16,17)/t15-;12-/m00/s1.
What are the key properties of tert-butyl (3S)-3-[(1-oxo-2H-isoquinolin-6-yl)oxy]piperidine-1-carboxylate;6-[(3S)-piperidin-3-yl]oxy-2H-isoquinolin-1-one?
tert-butyl (3S)-3-[(1-oxo-2H-isoquinolin-6-yl)oxy]piperidine-1-carboxylate;6-[(3S)-piperidin-3-yl]oxy-2H-isoquinolin-1-one has a molecular weight of 588.71 g/mol, XLogP of 4.97, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(1-oxo-2H-isoquinolin-6-yl)oxy]piperidine-1-carboxylate;6-[(3S)-piperidin-3-yl]oxy-2H-isoquinolin-1-one is sourced from PubChem (CID 162245361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).