4-benzyl-2-(1-methylpiperidin-4-yl)-4,5-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-ol

C25H29N3O — CID 67756184

IUPAC4-benzyl-2-(1-methylpiperidin-4-yl)-4,5-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-ol
SMILESCN1CCC(C2(O)c3ccccc3CCc3cnn(Cc4ccccc4)c32)CC1
InChIInChI=1S/C25H29N3O/c1-27-15-13-22(14-16-27)25(29)23-10-6-5-9-20(23)11-12-21-17-26-28(24(21)25)18-19-7-3-2-4-8-19/h2-10,17,22,29H,11-16,18H2,1H3
InChIKeyWMXPKSVRAZLLQS-UHFFFAOYSA-N
MW387.53 g/mol
LogP3.61
Rot. Bonds3

About 4-benzyl-2-(1-methylpiperidin-4-yl)-4,5-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-ol

4-benzyl-2-(1-methylpiperidin-4-yl)-4,5-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-ol (PubChem CID 67756184) has the molecular formula C25H29N3O and a molecular weight of 387.53 g/mol. Its IUPAC name is 4-benzyl-2-(1-methylpiperidin-4-yl)-4,5-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-ol.

Molecular Properties

Compound Name4-benzyl-2-(1-methylpiperidin-4-yl)-4,5-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-ol
PubChem CID67756184
Molecular FormulaC25H29N3O
Molecular Weight387.53 g/mol
Exact Mass387.23
IUPAC Name4-benzyl-2-(1-methylpiperidin-4-yl)-4,5-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-ol
SMILESCN1CCC(C2(O)c3ccccc3CCc3cnn(Cc4ccccc4)c32)CC1
InChIInChI=1S/C25H29N3O/c1-27-15-13-22(14-16-27)25(29)23-10-6-5-9-20(23)11-12-21-17-26-28(24(21)25)18-19-7-3-2-4-8-19/h2-10,17,22,29H,11-16,18H2,1H3
InChIKeyWMXPKSVRAZLLQS-UHFFFAOYSA-N
XLogP3.61
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.53
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-benzyl-2-(1-methylpiperidin-4-yl)-4,5-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-(1-methylpiperidin-4-yl)-4,5-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-ol?
The IUPAC name of 4-benzyl-2-(1-methylpiperidin-4-yl)-4,5-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-ol (CID 67756184) is 4-benzyl-2-(1-methylpiperidin-4-yl)-4,5-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-ol.
What is the SMILES notation for 4-benzyl-2-(1-methylpiperidin-4-yl)-4,5-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-ol?
The canonical SMILES for 4-benzyl-2-(1-methylpiperidin-4-yl)-4,5-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-ol is CN1CCC(C2(O)c3ccccc3CCc3cnn(Cc4ccccc4)c32)CC1.
What is the InChIKey of 4-benzyl-2-(1-methylpiperidin-4-yl)-4,5-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-ol?
The InChIKey is WMXPKSVRAZLLQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O/c1-27-15-13-22(14-16-27)25(29)23-10-6-5-9-20(23)11-12-21-17-26-28(24(21)25)18-19-7-3-2-4-8-19/h2-10,17,22,29H,11-16,18H2,1H3.
What are the key properties of 4-benzyl-2-(1-methylpiperidin-4-yl)-4,5-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-ol?
4-benzyl-2-(1-methylpiperidin-4-yl)-4,5-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-ol has a molecular weight of 387.53 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-(1-methylpiperidin-4-yl)-4,5-diazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-2-ol is sourced from PubChem (CID 67756184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).