6-[[3-[(1R,5S)-3-(4-chloro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one

C18H16ClN9O2 — CID 142422720

About 6-[[3-[(1R,5S)-3-(4-chloro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one

6-[[3-[(1R,5S)-3-(4-chloro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one (PubChem CID 142422720) has the molecular formula C18H16ClN9O2 and a molecular weight of 425.84 g/mol. Its IUPAC name is 6-[[3-[(1R,5S)-3-(4-chloro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[[3-[(1R,5S)-3-(4-chloro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one
• PubChem CID: 142422720
• Molecular Formula: C18H16ClN9O2
• Molecular Weight: 425.84 g/mol
• Exact Mass: 425.11
• IUPAC Name: 6-[[3-[(1R,5S)-3-(4-chloro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one
• SMILES: Cn1nnc2ncn(Cc3nc(C4[C@H]5CN(c6cc(Cl)ccn6)C[C@@H]45)no3)c(=O)c21
• InChI: InChI=1S/C18H16ClN9O2/c1-26-15-17(23-25-26)21-8-28(18(15)29)7-13-22-16(24-30-13)14-10-5-27(6-11(10)14)12-4-9(19)2-3-20-12/h2-4,8,10-11,14H,5-7H2,1H3/t10-,11+,14?
• InChIKey: CPOOXCQPULFHNM-BVUQATHDSA-N
• XLogP: 0.85
• TPSA: 120.65 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.84
LogP ≤ 5	0.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[(1R,5S)-3-(4-chloro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one?

The IUPAC name of 6-[[3-[(1R,5S)-3-(4-chloro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one (CID 142422720) is 6-[[3-[(1R,5S)-3-(4-chloro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 6-[[3-[(1R,5S)-3-(4-chloro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one?

The canonical SMILES for 6-[[3-[(1R,5S)-3-(4-chloro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one is Cn1nnc2ncn(Cc3nc(C4[C@H]5CN(c6cc(Cl)ccn6)C[C@@H]45)no3)c(=O)c21.

What is the InChIKey of 6-[[3-[(1R,5S)-3-(4-chloro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one?

The InChIKey is CPOOXCQPULFHNM-BVUQATHDSA-N. The full InChI is InChI=1S/C18H16ClN9O2/c1-26-15-17(23-25-26)21-8-28(18(15)29)7-13-22-16(24-30-13)14-10-5-27(6-11(10)14)12-4-9(19)2-3-20-12/h2-4,8,10-11,14H,5-7H2,1H3/t10-,11+,14?.

What are the key properties of 6-[[3-[(1R,5S)-3-(4-chloro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one?

6-[[3-[(1R,5S)-3-(4-chloro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one has a molecular weight of 425.84 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-[(1R,5S)-3-(4-chloro-2-pyridinyl)-3-azabicyclo[3.1.0]hexan-6-yl]-1,2,4-oxadiazol-5-yl]methyl]-1-methyltriazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 142422720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).