3-(2-chloro-4-pyridinyl)-4-methoxy-1-methylpyrazolo[4,3-c]pyridine;(1S,4S)-5-[4-(4-methoxy-1-methylpyrazolo[4,3-c]pyridin-3-yl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-5-[4-(4-methoxy-1H-pyrrolo[3,4-c]pyridin-3-yl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane

C49H48ClN13O5 — CID 158027819

About 3-(2-chloro-4-pyridinyl)-4-methoxy-1-methylpyrazolo[4,3-c]pyridine;(1S,4S)-5-[4-(4-methoxy-1-methylpyrazolo[4,3-c]pyridin-3-yl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-5-[4-(4-methoxy-1H-pyrrolo[3,4-c]pyridin-3-yl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane

3-(2-chloro-4-pyridinyl)-4-methoxy-1-methylpyrazolo[4,3-c]pyridine;(1S,4S)-5-[4-(4-methoxy-1-methylpyrazolo[4,3-c]pyridin-3-yl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-5-[4-(4-methoxy-1H-pyrrolo[3,4-c]pyridin-3-yl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane (PubChem CID 158027819) has the molecular formula C49H48ClN13O5 and a molecular weight of 934.46 g/mol. Its IUPAC name is 3-(2-chloro-4-pyridinyl)-4-methoxy-1-methylpyrazolo[4,3-c]pyridine;(1S,4S)-5-[4-(4-methoxy-1-methylpyrazolo[4,3-c]pyridin-3-yl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-5-[4-(4-methoxy-1H-pyrrolo[3,4-c]pyridin-3-yl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane.

Molecular Properties

• Compound Name: 3-(2-chloro-4-pyridinyl)-4-methoxy-1-methylpyrazolo[4,3-c]pyridine;(1S,4S)-5-[4-(4-methoxy-1-methylpyrazolo[4,3-c]pyridin-3-yl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-5-[4-(4-methoxy-1H-pyrrolo[3,4-c]pyridin-3-yl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane
• PubChem CID: 158027819
• Molecular Formula: C49H48ClN13O5
• Molecular Weight: 934.46 g/mol
• Exact Mass: 933.36
• IUPAC Name: 3-(2-chloro-4-pyridinyl)-4-methoxy-1-methylpyrazolo[4,3-c]pyridine;(1S,4S)-5-[4-(4-methoxy-1-methylpyrazolo[4,3-c]pyridin-3-yl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-5-[4-(4-methoxy-1H-pyrrolo[3,4-c]pyridin-3-yl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane
• SMILES: COc1nccc2c1C(c1ccnc(N3C[C@@H]4C[C@H]3CO4)c1)=NC2.COc1nccc2c1c(-c1ccnc(Cl)c1)nn2C.COc1nccc2c1c(-c1ccnc(N3C[C@@H]4C[C@H]3CO4)c1)nn2C
• InChI: InChI=1S/C18H19N5O2.C18H18N4O2.C13H11ClN4O/c1-22-14-4-6-20-18(24-2)16(14)17(21-22)11-3-5-19-15(7-11)23-9-13-8-12(23)10-25-13;1-23-18-16-12(3-5-20-18)8-21-17(16)11-2-4-19-15(6-11)22-9-14-7-13(22)10-24-14;1-18-9-4-6-16-13(19-2)11(9)12(17-18)8-3-5-15-10(14)7-8/h3-7,12-13H,8-10H2,1-2H3;2-6,13-14H,7-10H2,1H3;3-7H,1-2H3/t12-,13-;13-,14-;/m00./s1
• InChIKey: FGUQYGWYIQTHDK-QMNOQHTFSA-N
• XLogP: 6.52
• TPSA: 177.97 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	934.46
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-pyridinyl)-4-methoxy-1-methylpyrazolo[4,3-c]pyridine;(1S,4S)-5-[4-(4-methoxy-1-methylpyrazolo[4,3-c]pyridin-3-yl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-5-[4-(4-methoxy-1H-pyrrolo[3,4-c]pyridin-3-yl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane?

The IUPAC name of 3-(2-chloro-4-pyridinyl)-4-methoxy-1-methylpyrazolo[4,3-c]pyridine;(1S,4S)-5-[4-(4-methoxy-1-methylpyrazolo[4,3-c]pyridin-3-yl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-5-[4-(4-methoxy-1H-pyrrolo[3,4-c]pyridin-3-yl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane (CID 158027819) is 3-(2-chloro-4-pyridinyl)-4-methoxy-1-methylpyrazolo[4,3-c]pyridine;(1S,4S)-5-[4-(4-methoxy-1-methylpyrazolo[4,3-c]pyridin-3-yl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-5-[4-(4-methoxy-1H-pyrrolo[3,4-c]pyridin-3-yl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane.

What is the SMILES notation for 3-(2-chloro-4-pyridinyl)-4-methoxy-1-methylpyrazolo[4,3-c]pyridine;(1S,4S)-5-[4-(4-methoxy-1-methylpyrazolo[4,3-c]pyridin-3-yl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-5-[4-(4-methoxy-1H-pyrrolo[3,4-c]pyridin-3-yl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane?

The canonical SMILES for 3-(2-chloro-4-pyridinyl)-4-methoxy-1-methylpyrazolo[4,3-c]pyridine;(1S,4S)-5-[4-(4-methoxy-1-methylpyrazolo[4,3-c]pyridin-3-yl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-5-[4-(4-methoxy-1H-pyrrolo[3,4-c]pyridin-3-yl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane is COc1nccc2c1C(c1ccnc(N3C[C@@H]4C[C@H]3CO4)c1)=NC2.COc1nccc2c1c(-c1ccnc(Cl)c1)nn2C.COc1nccc2c1c(-c1ccnc(N3C[C@@H]4C[C@H]3CO4)c1)nn2C.

What is the InChIKey of 3-(2-chloro-4-pyridinyl)-4-methoxy-1-methylpyrazolo[4,3-c]pyridine;(1S,4S)-5-[4-(4-methoxy-1-methylpyrazolo[4,3-c]pyridin-3-yl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-5-[4-(4-methoxy-1H-pyrrolo[3,4-c]pyridin-3-yl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane?

The InChIKey is FGUQYGWYIQTHDK-QMNOQHTFSA-N. The full InChI is InChI=1S/C18H19N5O2.C18H18N4O2.C13H11ClN4O/c1-22-14-4-6-20-18(24-2)16(14)17(21-22)11-3-5-19-15(7-11)23-9-13-8-12(23)10-25-13;1-23-18-16-12(3-5-20-18)8-21-17(16)11-2-4-19-15(6-11)22-9-14-7-13(22)10-24-14;1-18-9-4-6-16-13(19-2)11(9)12(17-18)8-3-5-15-10(14)7-8/h3-7,12-13H,8-10H2,1-2H3;2-6,13-14H,7-10H2,1H3;3-7H,1-2H3/t12-,13-;13-,14-;/m00./s1.

What are the key properties of 3-(2-chloro-4-pyridinyl)-4-methoxy-1-methylpyrazolo[4,3-c]pyridine;(1S,4S)-5-[4-(4-methoxy-1-methylpyrazolo[4,3-c]pyridin-3-yl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-5-[4-(4-methoxy-1H-pyrrolo[3,4-c]pyridin-3-yl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane?

3-(2-chloro-4-pyridinyl)-4-methoxy-1-methylpyrazolo[4,3-c]pyridine;(1S,4S)-5-[4-(4-methoxy-1-methylpyrazolo[4,3-c]pyridin-3-yl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-5-[4-(4-methoxy-1H-pyrrolo[3,4-c]pyridin-3-yl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane has a molecular weight of 934.46 g/mol, XLogP of 6.52, 8 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-4-pyridinyl)-4-methoxy-1-methylpyrazolo[4,3-c]pyridine;(1S,4S)-5-[4-(4-methoxy-1-methylpyrazolo[4,3-c]pyridin-3-yl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane;(1S,4S)-5-[4-(4-methoxy-1H-pyrrolo[3,4-c]pyridin-3-yl)-2-pyridinyl]-2-oxa-5-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 158027819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).