3-[2-[4-[5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyridinyl]-1,3-oxazolidin-2-one

C36H34N6O3 — CID 170705087

About 3-[2-[4-[5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyridinyl]-1,3-oxazolidin-2-one

3-[2-[4-[5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyridinyl]-1,3-oxazolidin-2-one (PubChem CID 170705087) has the molecular formula C36H34N6O3 and a molecular weight of 598.71 g/mol. Its IUPAC name is 3-[2-[4-[5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyridinyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 3-[2-[4-[5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyridinyl]-1,3-oxazolidin-2-one
• PubChem CID: 170705087
• Molecular Formula: C36H34N6O3
• Molecular Weight: 598.71 g/mol
• Exact Mass: 598.27
• IUPAC Name: 3-[2-[4-[5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyridinyl]-1,3-oxazolidin-2-one
• SMILES: O=C1OCCN1c1cccnc1-c1ccc(-c2[nH]nc3ncc(-c4ccc5c(c4)CCC(N4C6COCC4C6)CC5)cc23)cc1
• InChI: InChI=1S/C36H34N6O3/c43-36-41(14-15-45-36)32-2-1-13-37-34(32)24-6-4-23(5-7-24)33-31-17-27(19-38-35(31)40-39-33)26-8-3-22-9-11-28(12-10-25(22)16-26)42-29-18-30(42)21-44-20-29/h1-8,13,16-17,19,28-30H,9-12,14-15,18,20-21H2,(H,38,39,40)
• InChIKey: CCIPPKUSIICGGM-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 96.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.71
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyridinyl]-1,3-oxazolidin-2-one?

The IUPAC name of 3-[2-[4-[5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyridinyl]-1,3-oxazolidin-2-one (CID 170705087) is 3-[2-[4-[5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyridinyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for 3-[2-[4-[5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyridinyl]-1,3-oxazolidin-2-one?

The canonical SMILES for 3-[2-[4-[5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyridinyl]-1,3-oxazolidin-2-one is O=C1OCCN1c1cccnc1-c1ccc(-c2[nH]nc3ncc(-c4ccc5c(c4)CCC(N4C6COCC4C6)CC5)cc23)cc1.

What is the InChIKey of 3-[2-[4-[5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyridinyl]-1,3-oxazolidin-2-one?

The InChIKey is CCIPPKUSIICGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N6O3/c43-36-41(14-15-45-36)32-2-1-13-37-34(32)24-6-4-23(5-7-24)33-31-17-27(19-38-35(31)40-39-33)26-8-3-22-9-11-28(12-10-25(22)16-26)42-29-18-30(42)21-44-20-29/h1-8,13,16-17,19,28-30H,9-12,14-15,18,20-21H2,(H,38,39,40).

What are the key properties of 3-[2-[4-[5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyridinyl]-1,3-oxazolidin-2-one?

3-[2-[4-[5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyridinyl]-1,3-oxazolidin-2-one has a molecular weight of 598.71 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]phenyl]-3-pyridinyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 170705087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).