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

C31H34N2O2 — CID 11855795

IUPAC1-[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
SMILESCC(C)(C)Oc1cccc(-c2cccc(C3CC(N4CCCC4=O)c4cccc5c4N3CC5)c2)c1
InChIInChI=1S/C31H34N2O2/c1-31(2,3)35-25-12-5-10-23(19-25)22-9-4-11-24(18-22)27-20-28(32-16-7-14-29(32)34)26-13-6-8-21-15-17-33(27)30(21)26/h4-6,8-13,18-19,27-28H,7,14-17,20H2,1-3H3
InChIKeyOQGOMIQRJBSAHY-UHFFFAOYSA-N
MW466.63 g/mol
LogP6.70
Rot. Bonds4

About 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

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 (PubChem CID 11855795) has the molecular formula C31H34N2O2 and a molecular weight of 466.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID11855795
Molecular FormulaC31H34N2O2
Molecular Weight466.63 g/mol
Exact Mass466.26
IUPAC Name1-[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
SMILESCC(C)(C)Oc1cccc(-c2cccc(C3CC(N4CCCC4=O)c4cccc5c4N3CC5)c2)c1
InChIInChI=1S/C31H34N2O2/c1-31(2,3)35-25-12-5-10-23(19-25)22-9-4-11-24(18-22)27-20-28(32-16-7-14-29(32)34)26-13-6-8-21-15-17-33(27)30(21)26/h4-6,8-13,18-19,27-28H,7,14-17,20H2,1-3H3
InChIKeyOQGOMIQRJBSAHY-UHFFFAOYSA-N
XLogP6.70
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.63
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)Oc1cccc(-c2cccc(C3CC(N4CCCC4=O)c4cccc5c4N3CC5)c2)c1.
What is the InChIKey of 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?
The InChIKey is OQGOMIQRJBSAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N2O2/c1-31(2,3)35-25-12-5-10-23(19-25)22-9-4-11-24(18-22)27-20-28(32-16-7-14-29(32)34)26-13-6-8-21-15-17-33(27)30(21)26/h4-6,8-13,18-19,27-28H,7,14-17,20H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 466.63 g/mol, XLogP of 6.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11855795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).