9-chloro-5-[3-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]cyclohexyl]-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one

C24H24Cl2N4O3 — CID 22713948

About 9-chloro-5-[3-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]cyclohexyl]-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one

9-chloro-5-[3-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]cyclohexyl]-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one (PubChem CID 22713948) has the molecular formula C24H24Cl2N4O3 and a molecular weight of 487.39 g/mol. Its IUPAC name is 9-chloro-5-[3-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]cyclohexyl]-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one.

Molecular Properties

• Compound Name: 9-chloro-5-[3-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]cyclohexyl]-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one
• PubChem CID: 22713948
• Molecular Formula: C24H24Cl2N4O3
• Molecular Weight: 487.39 g/mol
• Exact Mass: 486.12
• IUPAC Name: 9-chloro-5-[3-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]cyclohexyl]-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one
• SMILES: Cc1onc2c1c(=O)n(C1CCCC(NCC(O)c3ccc(Cl)nc3)C1)c1cccc(Cl)c21
• InChI: InChI=1S/C24H24Cl2N4O3/c1-13-21-23(29-33-13)22-17(25)6-3-7-18(22)30(24(21)32)16-5-2-4-15(10-16)27-12-19(31)14-8-9-20(26)28-11-14/h3,6-9,11,15-16,19,27,31H,2,4-5,10,12H2,1H3
• InChIKey: SJWNBHLDVSCKGT-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 93.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.39
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-chloro-5-[3-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]cyclohexyl]-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one?

The IUPAC name of 9-chloro-5-[3-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]cyclohexyl]-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one (CID 22713948) is 9-chloro-5-[3-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]cyclohexyl]-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one.

What is the SMILES notation for 9-chloro-5-[3-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]cyclohexyl]-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one?

The canonical SMILES for 9-chloro-5-[3-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]cyclohexyl]-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one is Cc1onc2c1c(=O)n(C1CCCC(NCC(O)c3ccc(Cl)nc3)C1)c1cccc(Cl)c21.

What is the InChIKey of 9-chloro-5-[3-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]cyclohexyl]-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one?

The InChIKey is SJWNBHLDVSCKGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N4O3/c1-13-21-23(29-33-13)22-17(25)6-3-7-18(22)30(24(21)32)16-5-2-4-15(10-16)27-12-19(31)14-8-9-20(26)28-11-14/h3,6-9,11,15-16,19,27,31H,2,4-5,10,12H2,1H3.

What are the key properties of 9-chloro-5-[3-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]cyclohexyl]-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one?

9-chloro-5-[3-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]cyclohexyl]-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one has a molecular weight of 487.39 g/mol, XLogP of 4.96, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-chloro-5-[3-[[2-(6-chloro-3-pyridinyl)-2-hydroxyethyl]amino]cyclohexyl]-3-methyl-[1,2]oxazolo[4,3-c]quinolin-4-one is sourced from PubChem (CID 22713948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).