6-[(7S)-3-[3-[5-(3,6-dimethyl-2-pyridinyl)-2-pyridinyl]-1-tritylpyrazolo[5,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane

C53H48N6O — CID 176728660

About 6-[(7S)-3-[3-[5-(3,6-dimethyl-2-pyridinyl)-2-pyridinyl]-1-tritylpyrazolo[5,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane

6-[(7S)-3-[3-[5-(3,6-dimethyl-2-pyridinyl)-2-pyridinyl]-1-tritylpyrazolo[5,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane (PubChem CID 176728660) has the molecular formula C53H48N6O and a molecular weight of 785.01 g/mol. Its IUPAC name is 6-[(7S)-3-[3-[5-(3,6-dimethyl-2-pyridinyl)-2-pyridinyl]-1-tritylpyrazolo[5,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane.

Molecular Properties

• Compound Name: 6-[(7S)-3-[3-[5-(3,6-dimethyl-2-pyridinyl)-2-pyridinyl]-1-tritylpyrazolo[5,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane
• PubChem CID: 176728660
• Molecular Formula: C53H48N6O
• Molecular Weight: 785.01 g/mol
• Exact Mass: 784.39
• IUPAC Name: 6-[(7S)-3-[3-[5-(3,6-dimethyl-2-pyridinyl)-2-pyridinyl]-1-tritylpyrazolo[5,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane
• SMILES: Cc1ccc(C)c(-c2ccc(-c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ncc(-c5ccc6c(c5)CC[C@@H](N5C7COCC5C7)CC6)cc34)nc2)n1
• InChI: InChI=1S/C53H48N6O/c1-35-18-19-36(2)56-50(35)40-24-27-49(54-31-40)51-48-29-41(39-21-20-37-22-25-45(26-23-38(37)28-39)58-46-30-47(58)34-60-33-46)32-55-52(48)59(57-51)53(42-12-6-3-7-13-42,43-14-8-4-9-15-43)44-16-10-5-11-17-44/h3-21,24,27-29,31-32,45-47H,22-23,25-26,30,33-34H2,1-2H3/t45-,46?,47?/m0/s1
• InChIKey: QWWMZAQYGOLBOF-DGTRXXGZSA-N
• XLogP: 10.40
• TPSA: 68.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.01
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[(7S)-3-[3-[5-(3,6-dimethyl-2-pyridinyl)-2-pyridinyl]-1-tritylpyrazolo[5,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane?

The IUPAC name of 6-[(7S)-3-[3-[5-(3,6-dimethyl-2-pyridinyl)-2-pyridinyl]-1-tritylpyrazolo[5,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane (CID 176728660) is 6-[(7S)-3-[3-[5-(3,6-dimethyl-2-pyridinyl)-2-pyridinyl]-1-tritylpyrazolo[5,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane.

What is the SMILES notation for 6-[(7S)-3-[3-[5-(3,6-dimethyl-2-pyridinyl)-2-pyridinyl]-1-tritylpyrazolo[5,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane?

The canonical SMILES for 6-[(7S)-3-[3-[5-(3,6-dimethyl-2-pyridinyl)-2-pyridinyl]-1-tritylpyrazolo[5,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane is Cc1ccc(C)c(-c2ccc(-c3nn(C(c4ccccc4)(c4ccccc4)c4ccccc4)c4ncc(-c5ccc6c(c5)CC[C@@H](N5C7COCC5C7)CC6)cc34)nc2)n1.

What is the InChIKey of 6-[(7S)-3-[3-[5-(3,6-dimethyl-2-pyridinyl)-2-pyridinyl]-1-tritylpyrazolo[5,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane?

The InChIKey is QWWMZAQYGOLBOF-DGTRXXGZSA-N. The full InChI is InChI=1S/C53H48N6O/c1-35-18-19-36(2)56-50(35)40-24-27-49(54-31-40)51-48-29-41(39-21-20-37-22-25-45(26-23-38(37)28-39)58-46-30-47(58)34-60-33-46)32-55-52(48)59(57-51)53(42-12-6-3-7-13-42,43-14-8-4-9-15-43)44-16-10-5-11-17-44/h3-21,24,27-29,31-32,45-47H,22-23,25-26,30,33-34H2,1-2H3/t45-,46?,47?/m0/s1.

What are the key properties of 6-[(7S)-3-[3-[5-(3,6-dimethyl-2-pyridinyl)-2-pyridinyl]-1-tritylpyrazolo[5,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane?

6-[(7S)-3-[3-[5-(3,6-dimethyl-2-pyridinyl)-2-pyridinyl]-1-tritylpyrazolo[5,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane has a molecular weight of 785.01 g/mol, XLogP of 10.40, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(7S)-3-[3-[5-(3,6-dimethyl-2-pyridinyl)-2-pyridinyl]-1-tritylpyrazolo[5,4-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 176728660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).