10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

C27H31N3O2 — CID 70935773

About 10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one

10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (PubChem CID 70935773) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is 10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.

Molecular Properties

• Compound Name: 10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
• PubChem CID: 70935773
• Molecular Formula: C27H31N3O2
• Molecular Weight: 429.56 g/mol
• Exact Mass: 429.24
• IUPAC Name: 10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
• SMILES: O=C1c2cccc3c2c(cn3Cc2ccc(CO)cc2)CCN1CC12CCN(CC1)CC2
• InChI: InChI=1S/C27H31N3O2/c31-18-21-6-4-20(5-7-21)16-30-17-22-8-12-29(19-27-9-13-28(14-10-27)15-11-27)26(32)23-2-1-3-24(30)25(22)23/h1-7,17,31H,8-16,18-19H2
• InChIKey: HFEFUMDVHZMGPE-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 48.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.56
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?

The IUPAC name of 10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one (CID 70935773) is 10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one.

What is the SMILES notation for 10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?

The canonical SMILES for 10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is O=C1c2cccc3c2c(cn3Cc2ccc(CO)cc2)CCN1CC12CCN(CC1)CC2.

What is the InChIKey of 10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?

The InChIKey is HFEFUMDVHZMGPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2/c31-18-21-6-4-20(5-7-21)16-30-17-22-8-12-29(19-27-9-13-28(14-10-27)15-11-27)26(32)23-2-1-3-24(30)25(22)23/h1-7,17,31H,8-16,18-19H2.

What are the key properties of 10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one?

10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one has a molecular weight of 429.56 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one is sourced from PubChem (CID 70935773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).