[3-methyl-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone

C29H38N4O3 — CID 166625720

About [3-methyl-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone

[3-methyl-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone (PubChem CID 166625720) has the molecular formula C29H38N4O3 and a molecular weight of 490.65 g/mol. Its IUPAC name is [3-methyl-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone.

Molecular Properties

• Compound Name: [3-methyl-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
• PubChem CID: 166625720
• Molecular Formula: C29H38N4O3
• Molecular Weight: 490.65 g/mol
• Exact Mass: 490.29
• IUPAC Name: [3-methyl-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
• SMILES: Cc1cnc2c(c1)CN(C(=O)C1CCC(OC(C)C)CC1)c1cc(N3CC4CCC3CO4)ccc1N2
• InChI: InChI=1S/C29H38N4O3/c1-18(2)36-24-8-4-20(5-9-24)29(34)33-15-21-12-19(3)14-30-28(21)31-26-11-7-22(13-27(26)33)32-16-25-10-6-23(32)17-35-25/h7,11-14,18,20,23-25H,4-6,8-10,15-17H2,1-3H3,(H,30,31)
• InChIKey: IMTQUGOIFSTEJD-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.65
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [3-methyl-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone?

The IUPAC name of [3-methyl-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone (CID 166625720) is [3-methyl-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone.

What is the SMILES notation for [3-methyl-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone?

The canonical SMILES for [3-methyl-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone is Cc1cnc2c(c1)CN(C(=O)C1CCC(OC(C)C)CC1)c1cc(N3CC4CCC3CO4)ccc1N2.

What is the InChIKey of [3-methyl-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone?

The InChIKey is IMTQUGOIFSTEJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O3/c1-18(2)36-24-8-4-20(5-9-24)29(34)33-15-21-12-19(3)14-30-28(21)31-26-11-7-22(13-27(26)33)32-16-25-10-6-23(32)17-35-25/h7,11-14,18,20,23-25H,4-6,8-10,15-17H2,1-3H3,(H,30,31).

What are the key properties of [3-methyl-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone?

[3-methyl-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone has a molecular weight of 490.65 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-8-(2-oxa-5-azabicyclo[2.2.2]octan-5-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone is sourced from PubChem (CID 166625720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).