(1R,4R)-5-[6-chloro-1-methyl-2-(4-methyl-4-morpholin-4-ylpiperidin-1-yl)imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane

C22H31ClN6O2 — CID 163273450

About (1R,4R)-5-[6-chloro-1-methyl-2-(4-methyl-4-morpholin-4-ylpiperidin-1-yl)imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane

(1R,4R)-5-[6-chloro-1-methyl-2-(4-methyl-4-morpholin-4-ylpiperidin-1-yl)imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 163273450) has the molecular formula C22H31ClN6O2 and a molecular weight of 446.98 g/mol. Its IUPAC name is (1R,4R)-5-[6-chloro-1-methyl-2-(4-methyl-4-morpholin-4-ylpiperidin-1-yl)imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

• Compound Name: (1R,4R)-5-[6-chloro-1-methyl-2-(4-methyl-4-morpholin-4-ylpiperidin-1-yl)imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
• PubChem CID: 163273450
• Molecular Formula: C22H31ClN6O2
• Molecular Weight: 446.98 g/mol
• Exact Mass: 446.22
• IUPAC Name: (1R,4R)-5-[6-chloro-1-methyl-2-(4-methyl-4-morpholin-4-ylpiperidin-1-yl)imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane
• SMILES: Cn1c(N2CCC(C)(N3CCOCC3)CC2)nc2c(N3C[C@H]4C[C@@H]3CO4)nc(Cl)cc21
• InChI: InChI=1S/C22H31ClN6O2/c1-22(28-7-9-30-10-8-28)3-5-27(6-4-22)21-25-19-17(26(21)2)12-18(23)24-20(19)29-13-16-11-15(29)14-31-16/h12,15-16H,3-11,13-14H2,1-2H3/t15-,16-/m1/s1
• InChIKey: OODLHDORMJKQCK-HZPDHXFCSA-N
• XLogP: 2.29
• TPSA: 58.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.98
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-5-[6-chloro-1-methyl-2-(4-methyl-4-morpholin-4-ylpiperidin-1-yl)imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?

The IUPAC name of (1R,4R)-5-[6-chloro-1-methyl-2-(4-methyl-4-morpholin-4-ylpiperidin-1-yl)imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane (CID 163273450) is (1R,4R)-5-[6-chloro-1-methyl-2-(4-methyl-4-morpholin-4-ylpiperidin-1-yl)imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane.

What is the SMILES notation for (1R,4R)-5-[6-chloro-1-methyl-2-(4-methyl-4-morpholin-4-ylpiperidin-1-yl)imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?

The canonical SMILES for (1R,4R)-5-[6-chloro-1-methyl-2-(4-methyl-4-morpholin-4-ylpiperidin-1-yl)imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane is Cn1c(N2CCC(C)(N3CCOCC3)CC2)nc2c(N3C[C@H]4C[C@@H]3CO4)nc(Cl)cc21.

What is the InChIKey of (1R,4R)-5-[6-chloro-1-methyl-2-(4-methyl-4-morpholin-4-ylpiperidin-1-yl)imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?

The InChIKey is OODLHDORMJKQCK-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H31ClN6O2/c1-22(28-7-9-30-10-8-28)3-5-27(6-4-22)21-25-19-17(26(21)2)12-18(23)24-20(19)29-13-16-11-15(29)14-31-16/h12,15-16H,3-11,13-14H2,1-2H3/t15-,16-/m1/s1.

What are the key properties of (1R,4R)-5-[6-chloro-1-methyl-2-(4-methyl-4-morpholin-4-ylpiperidin-1-yl)imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane?

(1R,4R)-5-[6-chloro-1-methyl-2-(4-methyl-4-morpholin-4-ylpiperidin-1-yl)imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 446.98 g/mol, XLogP of 2.29, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4R)-5-[6-chloro-1-methyl-2-(4-methyl-4-morpholin-4-ylpiperidin-1-yl)imidazo[4,5-c]pyridin-4-yl]-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 163273450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).