[8-(4-methoxypiperidin-1-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]methanone

C29H40N4O3 — CID 146175086

About [8-(4-methoxypiperidin-1-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]methanone

[8-(4-methoxypiperidin-1-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]methanone (PubChem CID 146175086) has the molecular formula C29H40N4O3 and a molecular weight of 492.66 g/mol. Its IUPAC name is [8-(4-methoxypiperidin-1-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]methanone.

Molecular Properties

• Compound Name: [8-(4-methoxypiperidin-1-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]methanone
• PubChem CID: 146175086
• Molecular Formula: C29H40N4O3
• Molecular Weight: 492.66 g/mol
• Exact Mass: 492.31
• IUPAC Name: [8-(4-methoxypiperidin-1-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]methanone
• SMILES: COC1CCN(c2ccc3c(c2)N(C(=O)C2CCC(OC(C)(C)C)CC2)Cc2cccnc2N3)CC1
• InChI: InChI=1S/C29H40N4O3/c1-29(2,3)36-24-10-7-20(8-11-24)28(34)33-19-21-6-5-15-30-27(21)31-25-12-9-22(18-26(25)33)32-16-13-23(35-4)14-17-32/h5-6,9,12,15,18,20,23-24H,7-8,10-11,13-14,16-17,19H2,1-4H3,(H,30,31)
• InChIKey: BGWLYKSVPSLHSQ-UHFFFAOYSA-N
• XLogP: 5.66
• 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	492.66
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [8-(4-methoxypiperidin-1-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]methanone?

The IUPAC name of [8-(4-methoxypiperidin-1-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]methanone (CID 146175086) is [8-(4-methoxypiperidin-1-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]methanone.

What is the SMILES notation for [8-(4-methoxypiperidin-1-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]methanone?

The canonical SMILES for [8-(4-methoxypiperidin-1-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]methanone is COC1CCN(c2ccc3c(c2)N(C(=O)C2CCC(OC(C)(C)C)CC2)Cc2cccnc2N3)CC1.

What is the InChIKey of [8-(4-methoxypiperidin-1-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]methanone?

The InChIKey is BGWLYKSVPSLHSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O3/c1-29(2,3)36-24-10-7-20(8-11-24)28(34)33-19-21-6-5-15-30-27(21)31-25-12-9-22(18-26(25)33)32-16-13-23(35-4)14-17-32/h5-6,9,12,15,18,20,23-24H,7-8,10-11,13-14,16-17,19H2,1-4H3,(H,30,31).

What are the key properties of [8-(4-methoxypiperidin-1-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]methanone?

[8-(4-methoxypiperidin-1-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]methanone has a molecular weight of 492.66 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [8-(4-methoxypiperidin-1-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-[4-[(2-methylpropan-2-yl)oxy]cyclohexyl]methanone is sourced from PubChem (CID 146175086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).