2-[4-(pyrrolidin-1-ylmethyl)phenyl]-10-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-one

C23H24N2O — CID 171348594

IUPAC2-[4-(pyrrolidin-1-ylmethyl)phenyl]-10-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-one
SMILESO=C1NCCC2=C(c3ccc(CN4CCCC4)cc3)Cc3cccc1c32
InChIInChI=1S/C23H24N2O/c26-23-20-5-3-4-18-14-21(19(22(18)20)10-11-24-23)17-8-6-16(7-9-17)15-25-12-1-2-13-25/h3-9H,1-2,10-15H2,(H,24,26)
InChIKeyJPQCKWJQFVVFBQ-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.88
Rot. Bonds3

About 2-[4-(pyrrolidin-1-ylmethyl)phenyl]-10-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-one

2-[4-(pyrrolidin-1-ylmethyl)phenyl]-10-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-one (PubChem CID 171348594) has the molecular formula C23H24N2O and a molecular weight of 344.46 g/mol. Its IUPAC name is 2-[4-(pyrrolidin-1-ylmethyl)phenyl]-10-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-one.

Molecular Properties

Compound Name2-[4-(pyrrolidin-1-ylmethyl)phenyl]-10-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-one
PubChem CID171348594
Molecular FormulaC23H24N2O
Molecular Weight344.46 g/mol
Exact Mass344.19
IUPAC Name2-[4-(pyrrolidin-1-ylmethyl)phenyl]-10-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-one
SMILESO=C1NCCC2=C(c3ccc(CN4CCCC4)cc3)Cc3cccc1c32
InChIInChI=1S/C23H24N2O/c26-23-20-5-3-4-18-14-21(19(22(18)20)10-11-24-23)17-8-6-16(7-9-17)15-25-12-1-2-13-25/h3-9H,1-2,10-15H2,(H,24,26)
InChIKeyJPQCKWJQFVVFBQ-UHFFFAOYSA-N
XLogP3.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(pyrrolidin-1-ylmethyl)phenyl]-10-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-one?
The IUPAC name of 2-[4-(pyrrolidin-1-ylmethyl)phenyl]-10-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-one (CID 171348594) is 2-[4-(pyrrolidin-1-ylmethyl)phenyl]-10-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-one.
What is the SMILES notation for 2-[4-(pyrrolidin-1-ylmethyl)phenyl]-10-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-one?
The canonical SMILES for 2-[4-(pyrrolidin-1-ylmethyl)phenyl]-10-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-one is O=C1NCCC2=C(c3ccc(CN4CCCC4)cc3)Cc3cccc1c32.
What is the InChIKey of 2-[4-(pyrrolidin-1-ylmethyl)phenyl]-10-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-one?
The InChIKey is JPQCKWJQFVVFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O/c26-23-20-5-3-4-18-14-21(19(22(18)20)10-11-24-23)17-8-6-16(7-9-17)15-25-12-1-2-13-25/h3-9H,1-2,10-15H2,(H,24,26).
What are the key properties of 2-[4-(pyrrolidin-1-ylmethyl)phenyl]-10-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-one?
2-[4-(pyrrolidin-1-ylmethyl)phenyl]-10-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-one has a molecular weight of 344.46 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(pyrrolidin-1-ylmethyl)phenyl]-10-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-9-one is sourced from PubChem (CID 171348594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).