3-(1-benzylpiperidin-3-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-9-one

C22H26N4O — CID 142654358

IUPAC3-(1-benzylpiperidin-3-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-9-one
SMILESO=C1NCCN2CN(C3CCCN(Cc4ccccc4)C3)c3cccc1c32
InChIInChI=1S/C22H26N4O/c27-22-19-9-4-10-20-21(19)25(13-11-23-22)16-26(20)18-8-5-12-24(15-18)14-17-6-2-1-3-7-17/h1-4,6-7,9-10,18H,5,8,11-16H2,(H,23,27)
InChIKeyCQKNBXSEGZANMX-UHFFFAOYSA-N
MW362.48 g/mol
LogP2.68
Rot. Bonds3

About 3-(1-benzylpiperidin-3-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-9-one

3-(1-benzylpiperidin-3-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-9-one (PubChem CID 142654358) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is 3-(1-benzylpiperidin-3-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-9-one.

Molecular Properties

Compound Name3-(1-benzylpiperidin-3-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-9-one
PubChem CID142654358
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name3-(1-benzylpiperidin-3-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-9-one
SMILESO=C1NCCN2CN(C3CCCN(Cc4ccccc4)C3)c3cccc1c32
InChIInChI=1S/C22H26N4O/c27-22-19-9-4-10-20-21(19)25(13-11-23-22)16-26(20)18-8-5-12-24(15-18)14-17-6-2-1-3-7-17/h1-4,6-7,9-10,18H,5,8,11-16H2,(H,23,27)
InChIKeyCQKNBXSEGZANMX-UHFFFAOYSA-N
XLogP2.68
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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1-[(3R)-1-benzylpiperidin-3-yl]-4-(bromomethyl)pyrrolidin-2-one
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1-[(3R)-1-benzylpiperidin-3-yl]-4-ethenylpyrrolidin-2-one
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1-[(3R)-1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]imidazolidin-2-one
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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzylpiperidin-3-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-9-one?
The IUPAC name of 3-(1-benzylpiperidin-3-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-9-one (CID 142654358) is 3-(1-benzylpiperidin-3-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-9-one.
What is the SMILES notation for 3-(1-benzylpiperidin-3-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-9-one?
The canonical SMILES for 3-(1-benzylpiperidin-3-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-9-one is O=C1NCCN2CN(C3CCCN(Cc4ccccc4)C3)c3cccc1c32.
What is the InChIKey of 3-(1-benzylpiperidin-3-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-9-one?
The InChIKey is CQKNBXSEGZANMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O/c27-22-19-9-4-10-20-21(19)25(13-11-23-22)16-26(20)18-8-5-12-24(15-18)14-17-6-2-1-3-7-17/h1-4,6-7,9-10,18H,5,8,11-16H2,(H,23,27).
What are the key properties of 3-(1-benzylpiperidin-3-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-9-one?
3-(1-benzylpiperidin-3-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-9-one has a molecular weight of 362.48 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzylpiperidin-3-yl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-9-one is sourced from PubChem (CID 142654358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).