[8-(4-hydroxycyclohexen-1-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone

C28H35N3O3 — CID 121389626

About [8-(4-hydroxycyclohexen-1-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone

[8-(4-hydroxycyclohexen-1-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone (PubChem CID 121389626) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is [8-(4-hydroxycyclohexen-1-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone.

Molecular Properties

• Compound Name: [8-(4-hydroxycyclohexen-1-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
• PubChem CID: 121389626
• Molecular Formula: C28H35N3O3
• Molecular Weight: 461.61 g/mol
• Exact Mass: 461.27
• IUPAC Name: [8-(4-hydroxycyclohexen-1-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone
• SMILES: CC(C)OC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(C4=CCC(O)CC4)cc32)CC1
• InChI: InChI=1S/C28H35N3O3/c1-18(2)34-24-12-7-20(8-13-24)28(33)31-17-22-4-3-15-29-27(22)30-25-14-9-21(16-26(25)31)19-5-10-23(32)11-6-19/h3-5,9,14-16,18,20,23-24,32H,6-8,10-13,17H2,1-2H3,(H,29,30)
• InChIKey: TWNLSYYGWSSUTF-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 74.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.61
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [8-(4-hydroxycyclohexen-1-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone (CID 121389626) is [8-(4-hydroxycyclohexen-1-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone.

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

The canonical SMILES for [8-(4-hydroxycyclohexen-1-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone is CC(C)OC1CCC(C(=O)N2Cc3cccnc3Nc3ccc(C4=CCC(O)CC4)cc32)CC1.

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

The InChIKey is TWNLSYYGWSSUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-18(2)34-24-12-7-20(8-13-24)28(33)31-17-22-4-3-15-29-27(22)30-25-14-9-21(16-26(25)31)19-5-10-23(32)11-6-19/h3-5,9,14-16,18,20,23-24,32H,6-8,10-13,17H2,1-2H3,(H,29,30).

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

[8-(4-hydroxycyclohexen-1-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone has a molecular weight of 461.61 g/mol, XLogP of 5.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [8-(4-hydroxycyclohexen-1-yl)-5,11-dihydropyrido[3,2-c][1,5]benzodiazepin-6-yl]-(4-propan-2-yloxycyclohexyl)methanone is sourced from PubChem (CID 121389626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).