3-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-9-(oxan-4-ylamino)-1-(piperidin-4-ylmethyl)-6,7-dihydropyrido[2,3-b]azocin-2-one

C30H35ClN6O3 — CID 123224282

About 3-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-9-(oxan-4-ylamino)-1-(piperidin-4-ylmethyl)-6,7-dihydropyrido[2,3-b]azocin-2-one

3-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-9-(oxan-4-ylamino)-1-(piperidin-4-ylmethyl)-6,7-dihydropyrido[2,3-b]azocin-2-one (PubChem CID 123224282) has the molecular formula C30H35ClN6O3 and a molecular weight of 563.10 g/mol. Its IUPAC name is 3-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-9-(oxan-4-ylamino)-1-(piperidin-4-ylmethyl)-6,7-dihydropyrido[2,3-b]azocin-2-one.

Molecular Properties

• Compound Name: 3-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-9-(oxan-4-ylamino)-1-(piperidin-4-ylmethyl)-6,7-dihydropyrido[2,3-b]azocin-2-one
• PubChem CID: 123224282
• Molecular Formula: C30H35ClN6O3
• Molecular Weight: 563.10 g/mol
• Exact Mass: 562.25
• IUPAC Name: 3-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-9-(oxan-4-ylamino)-1-(piperidin-4-ylmethyl)-6,7-dihydropyrido[2,3-b]azocin-2-one
• SMILES: Cc1nc(-c2ccc(-c3cc4c(n(CC5CCNCC5)c3=O)=NC(NC3CCOCC3)=CCCC=4)c(Cl)c2)no1
• InChI: InChI=1S/C30H35ClN6O3/c1-19-33-28(36-40-19)21-6-7-24(26(31)17-21)25-16-22-4-2-3-5-27(34-23-10-14-39-15-11-23)35-29(22)37(30(25)38)18-20-8-12-32-13-9-20/h4-7,16-17,20,23,32,34H,2-3,8-15,18H2,1H3
• InChIKey: AXIAKIMPYAUWAH-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 106.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.10
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-9-(oxan-4-ylamino)-1-(piperidin-4-ylmethyl)-6,7-dihydropyrido[2,3-b]azocin-2-one?

The IUPAC name of 3-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-9-(oxan-4-ylamino)-1-(piperidin-4-ylmethyl)-6,7-dihydropyrido[2,3-b]azocin-2-one (CID 123224282) is 3-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-9-(oxan-4-ylamino)-1-(piperidin-4-ylmethyl)-6,7-dihydropyrido[2,3-b]azocin-2-one.

What is the SMILES notation for 3-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-9-(oxan-4-ylamino)-1-(piperidin-4-ylmethyl)-6,7-dihydropyrido[2,3-b]azocin-2-one?

The canonical SMILES for 3-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-9-(oxan-4-ylamino)-1-(piperidin-4-ylmethyl)-6,7-dihydropyrido[2,3-b]azocin-2-one is Cc1nc(-c2ccc(-c3cc4c(n(CC5CCNCC5)c3=O)=NC(NC3CCOCC3)=CCCC=4)c(Cl)c2)no1.

What is the InChIKey of 3-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-9-(oxan-4-ylamino)-1-(piperidin-4-ylmethyl)-6,7-dihydropyrido[2,3-b]azocin-2-one?

The InChIKey is AXIAKIMPYAUWAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN6O3/c1-19-33-28(36-40-19)21-6-7-24(26(31)17-21)25-16-22-4-2-3-5-27(34-23-10-14-39-15-11-23)35-29(22)37(30(25)38)18-20-8-12-32-13-9-20/h4-7,16-17,20,23,32,34H,2-3,8-15,18H2,1H3.

What are the key properties of 3-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-9-(oxan-4-ylamino)-1-(piperidin-4-ylmethyl)-6,7-dihydropyrido[2,3-b]azocin-2-one?

3-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-9-(oxan-4-ylamino)-1-(piperidin-4-ylmethyl)-6,7-dihydropyrido[2,3-b]azocin-2-one has a molecular weight of 563.10 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-9-(oxan-4-ylamino)-1-(piperidin-4-ylmethyl)-6,7-dihydropyrido[2,3-b]azocin-2-one is sourced from PubChem (CID 123224282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).