[(1R,5R)-3-[4-(8-methylquinolin-7-yl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]-[(2R)-oxolan-2-yl]methanone

C28H30N2O3 — CID 140759164

IUPAC[(1R,5R)-3-[4-(8-methylquinolin-7-yl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]-[(2R)-oxolan-2-yl]methanone
SMILESCc1c(-c2ccc(OC3C[C@H]4CC[C@H](C3)N4C(=O)[C@H]3CCCO3)cc2)ccc2cccnc12
InChIInChI=1S/C28H30N2O3/c1-18-25(13-8-20-4-2-14-29-27(18)20)19-6-11-23(12-7-19)33-24-16-21-9-10-22(17-24)30(21)28(31)26-5-3-15-32-26/h2,4,6-8,11-14,21-22,24,26H,3,5,9-10,15-17H2,1H3/t21-,22-,26-/m1/s1
InChIKeySXMUGESCQKGTID-XLGIIRLISA-N
MW442.56 g/mol
LogP5.29
Rot. Bonds4

About [(1R,5R)-3-[4-(8-methylquinolin-7-yl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]-[(2R)-oxolan-2-yl]methanone

[(1R,5R)-3-[4-(8-methylquinolin-7-yl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]-[(2R)-oxolan-2-yl]methanone (PubChem CID 140759164) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is [(1R,5R)-3-[4-(8-methylquinolin-7-yl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]-[(2R)-oxolan-2-yl]methanone.

Molecular Properties

Compound Name[(1R,5R)-3-[4-(8-methylquinolin-7-yl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]-[(2R)-oxolan-2-yl]methanone
PubChem CID140759164
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name[(1R,5R)-3-[4-(8-methylquinolin-7-yl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]-[(2R)-oxolan-2-yl]methanone
SMILESCc1c(-c2ccc(OC3C[C@H]4CC[C@H](C3)N4C(=O)[C@H]3CCCO3)cc2)ccc2cccnc12
InChIInChI=1S/C28H30N2O3/c1-18-25(13-8-20-4-2-14-29-27(18)20)19-6-11-23(12-7-19)33-24-16-21-9-10-22(17-24)30(21)28(31)26-5-3-15-32-26/h2,4,6-8,11-14,21-22,24,26H,3,5,9-10,15-17H2,1H3/t21-,22-,26-/m1/s1
InChIKeySXMUGESCQKGTID-XLGIIRLISA-N
XLogP5.29
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1R,5R)-3-[4-(8-methylquinolin-7-yl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]-[(2R)-oxolan-2-yl]methanone?
The IUPAC name of [(1R,5R)-3-[4-(8-methylquinolin-7-yl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]-[(2R)-oxolan-2-yl]methanone (CID 140759164) is [(1R,5R)-3-[4-(8-methylquinolin-7-yl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]-[(2R)-oxolan-2-yl]methanone.
What is the SMILES notation for [(1R,5R)-3-[4-(8-methylquinolin-7-yl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]-[(2R)-oxolan-2-yl]methanone?
The canonical SMILES for [(1R,5R)-3-[4-(8-methylquinolin-7-yl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]-[(2R)-oxolan-2-yl]methanone is Cc1c(-c2ccc(OC3C[C@H]4CC[C@H](C3)N4C(=O)[C@H]3CCCO3)cc2)ccc2cccnc12.
What is the InChIKey of [(1R,5R)-3-[4-(8-methylquinolin-7-yl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]-[(2R)-oxolan-2-yl]methanone?
The InChIKey is SXMUGESCQKGTID-XLGIIRLISA-N. The full InChI is InChI=1S/C28H30N2O3/c1-18-25(13-8-20-4-2-14-29-27(18)20)19-6-11-23(12-7-19)33-24-16-21-9-10-22(17-24)30(21)28(31)26-5-3-15-32-26/h2,4,6-8,11-14,21-22,24,26H,3,5,9-10,15-17H2,1H3/t21-,22-,26-/m1/s1.
What are the key properties of [(1R,5R)-3-[4-(8-methylquinolin-7-yl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]-[(2R)-oxolan-2-yl]methanone?
[(1R,5R)-3-[4-(8-methylquinolin-7-yl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]-[(2R)-oxolan-2-yl]methanone has a molecular weight of 442.56 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R)-3-[4-(8-methylquinolin-7-yl)phenoxy]-8-azabicyclo[3.2.1]octan-8-yl]-[(2R)-oxolan-2-yl]methanone is sourced from PubChem (CID 140759164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).