1-[11-[3-(4-methoxyphenoxy)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]pyrrolidin-2-one

C28H28N2O3 — CID 11855518

IUPAC1-[11-[3-(4-methoxyphenoxy)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]pyrrolidin-2-one
SMILESCOc1ccc(Oc2cccc(C3CC(N4CCCC4=O)c4cccc5c4N3CC5)c2)cc1
InChIInChI=1S/C28H28N2O3/c1-32-21-10-12-22(13-11-21)33-23-7-2-6-20(17-23)25-18-26(29-15-4-9-27(29)31)24-8-3-5-19-14-16-30(25)28(19)24/h2-3,5-8,10-13,17,25-26H,4,9,14-16,18H2,1H3
InChIKeyFWZNZEHXIXQUJG-UHFFFAOYSA-N
MW440.54 g/mol
LogP5.66
Rot. Bonds5

About 1-[11-[3-(4-methoxyphenoxy)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]pyrrolidin-2-one

1-[11-[3-(4-methoxyphenoxy)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]pyrrolidin-2-one (PubChem CID 11855518) has the molecular formula C28H28N2O3 and a molecular weight of 440.54 g/mol. Its IUPAC name is 1-[11-[3-(4-methoxyphenoxy)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[11-[3-(4-methoxyphenoxy)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]pyrrolidin-2-one
PubChem CID11855518
Molecular FormulaC28H28N2O3
Molecular Weight440.54 g/mol
Exact Mass440.21
IUPAC Name1-[11-[3-(4-methoxyphenoxy)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]pyrrolidin-2-one
SMILESCOc1ccc(Oc2cccc(C3CC(N4CCCC4=O)c4cccc5c4N3CC5)c2)cc1
InChIInChI=1S/C28H28N2O3/c1-32-21-10-12-22(13-11-21)33-23-7-2-6-20(17-23)25-18-26(29-15-4-9-27(29)31)24-8-3-5-19-14-16-30(25)28(19)24/h2-3,5-8,10-13,17,25-26H,4,9,14-16,18H2,1H3
InChIKeyFWZNZEHXIXQUJG-UHFFFAOYSA-N
XLogP5.66
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.54
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[11-[3-[3-[(2-methylpropan-2-yl)oxy]phenyl]phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]pyrrolidin-2-one
CID 11855795
1-[(4R,10S)-10-(2-oxopyrrolidin-1-yl)-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-4-yl]pyrrolidin-2-one
CID 27914694
1-[2-[(2S)-2-(3-methoxyphenyl)azetidin-1-yl]-2-oxoethyl]pyrrolidin-2-one
CID 97279560
1-[(2S,4S)-6-methoxy-2-phenanthren-9-yl-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
CID 71456666
bis[2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 174863821
1-[(2R,4R)-2-phenyl-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
CID 40526644
1-[(2S)-2-(furan-2-yl)-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
CID 135002891
1-[(2S,4S)-2-(furan-2-yl)-6-methoxy-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
CID 71577760
1-[(2R,4S)-2-(3-chlorophenyl)-1,2,3,4-tetrahydroquinolin-4-yl]pyrrolidin-2-one
CID 45103334
2-(3-methoxyphenyl)-1-[2-(4-methoxyphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline
CID 175531941
1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-4-one
CID 13144291
(6R,10bS)-8-methoxy-6-phenyl-2,5,6,10b-tetrahydro-1H-pyrrolo[2,1-a]isoquinolin-3-one
CID 67544716

Frequently Asked Questions

What is the IUPAC name of 1-[11-[3-(4-methoxyphenoxy)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]pyrrolidin-2-one?
The IUPAC name of 1-[11-[3-(4-methoxyphenoxy)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]pyrrolidin-2-one (CID 11855518) is 1-[11-[3-(4-methoxyphenoxy)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[11-[3-(4-methoxyphenoxy)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[11-[3-(4-methoxyphenoxy)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]pyrrolidin-2-one is COc1ccc(Oc2cccc(C3CC(N4CCCC4=O)c4cccc5c4N3CC5)c2)cc1.
What is the InChIKey of 1-[11-[3-(4-methoxyphenoxy)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]pyrrolidin-2-one?
The InChIKey is FWZNZEHXIXQUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3/c1-32-21-10-12-22(13-11-21)33-23-7-2-6-20(17-23)25-18-26(29-15-4-9-27(29)31)24-8-3-5-19-14-16-30(25)28(19)24/h2-3,5-8,10-13,17,25-26H,4,9,14-16,18H2,1H3.
What are the key properties of 1-[11-[3-(4-methoxyphenoxy)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]pyrrolidin-2-one?
1-[11-[3-(4-methoxyphenoxy)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]pyrrolidin-2-one has a molecular weight of 440.54 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[11-[3-(4-methoxyphenoxy)phenyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-9-yl]pyrrolidin-2-one is sourced from PubChem (CID 11855518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).