3-methoxy-7-(3-piperidin-1-ylpropyl)-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-6-one

C20H25N3O2 — CID 90644472

IUPAC3-methoxy-7-(3-piperidin-1-ylpropyl)-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-6-one
SMILESCOc1cc2c3c(cccc3n1)CN(CCCN1CCCCC1)C2=O
InChIInChI=1S/C20H25N3O2/c1-25-18-13-16-19-15(7-5-8-17(19)21-18)14-23(20(16)24)12-6-11-22-9-3-2-4-10-22/h5,7-8,13H,2-4,6,9-12,14H2,1H3
InChIKeyLVUVZVOZLPYXEO-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.08
Rot. Bonds5

About 3-methoxy-7-(3-piperidin-1-ylpropyl)-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-6-one

3-methoxy-7-(3-piperidin-1-ylpropyl)-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-6-one (PubChem CID 90644472) has the molecular formula C20H25N3O2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-methoxy-7-(3-piperidin-1-ylpropyl)-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-6-one.

Molecular Properties

Compound Name3-methoxy-7-(3-piperidin-1-ylpropyl)-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-6-one
PubChem CID90644472
Molecular FormulaC20H25N3O2
Molecular Weight339.44 g/mol
Exact Mass339.19
IUPAC Name3-methoxy-7-(3-piperidin-1-ylpropyl)-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-6-one
SMILESCOc1cc2c3c(cccc3n1)CN(CCCN1CCCCC1)C2=O
InChIInChI=1S/C20H25N3O2/c1-25-18-13-16-19-15(7-5-8-17(19)21-18)14-23(20(16)24)12-6-11-22-9-3-2-4-10-22/h5,7-8,13H,2-4,6,9-12,14H2,1H3
InChIKeyLVUVZVOZLPYXEO-UHFFFAOYSA-N
XLogP3.08
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-methoxy-7-(3-piperidin-1-ylpropyl)-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-7-(3-piperidin-1-ylpropyl)-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-6-one?
The IUPAC name of 3-methoxy-7-(3-piperidin-1-ylpropyl)-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-6-one (CID 90644472) is 3-methoxy-7-(3-piperidin-1-ylpropyl)-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-6-one.
What is the SMILES notation for 3-methoxy-7-(3-piperidin-1-ylpropyl)-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-6-one?
The canonical SMILES for 3-methoxy-7-(3-piperidin-1-ylpropyl)-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-6-one is COc1cc2c3c(cccc3n1)CN(CCCN1CCCCC1)C2=O.
What is the InChIKey of 3-methoxy-7-(3-piperidin-1-ylpropyl)-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-6-one?
The InChIKey is LVUVZVOZLPYXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2/c1-25-18-13-16-19-15(7-5-8-17(19)21-18)14-23(20(16)24)12-6-11-22-9-3-2-4-10-22/h5,7-8,13H,2-4,6,9-12,14H2,1H3.
What are the key properties of 3-methoxy-7-(3-piperidin-1-ylpropyl)-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-6-one?
3-methoxy-7-(3-piperidin-1-ylpropyl)-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-6-one has a molecular weight of 339.44 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-7-(3-piperidin-1-ylpropyl)-2,7-diazatricyclo[7.3.1.05,13]trideca-1(12),2,4,9(13),10-pentaen-6-one is sourced from PubChem (CID 90644472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).