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

C33H32N6O — CID 170705101

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

6-[3-[3-[5-(3-methylpyrazin-2-yl)-2-pyridinyl]-1H-pyrrolo[2,3-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 170705101) has the molecular formula C33H32N6O and a molecular weight of 528.66 g/mol. Its IUPAC name is 6-[3-[3-[5-(3-methylpyrazin-2-yl)-2-pyridinyl]-1H-pyrrolo[2,3-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-[3-[3-[5-(3-methylpyrazin-2-yl)-2-pyridinyl]-1H-pyrrolo[2,3-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: 170705101
• Molecular Formula: C33H32N6O
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.26
• IUPAC Name: 6-[3-[3-[5-(3-methylpyrazin-2-yl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane
• SMILES: Cc1nccnc1-c1ccc(-c2c[nH]c3ncc(-c4ccc5c(c4)CCC(N4C6COCC4C6)CC5)cc23)nc1
• InChI: InChI=1S/C33H32N6O/c1-20-32(35-11-10-34-20)24-6-9-31(36-15-24)30-17-38-33-29(30)13-25(16-37-33)23-3-2-21-4-7-26(8-5-22(21)12-23)39-27-14-28(39)19-40-18-27/h2-3,6,9-13,15-17,26-28H,4-5,7-8,14,18-19H2,1H3,(H,37,38)
• InChIKey: XJJYQJDVIVBSLG-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-[5-(3-methylpyrazin-2-yl)-2-pyridinyl]-1H-pyrrolo[2,3-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-[3-[3-[5-(3-methylpyrazin-2-yl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane (CID 170705101) is 6-[3-[3-[5-(3-methylpyrazin-2-yl)-2-pyridinyl]-1H-pyrrolo[2,3-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-[3-[3-[5-(3-methylpyrazin-2-yl)-2-pyridinyl]-1H-pyrrolo[2,3-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-[3-[3-[5-(3-methylpyrazin-2-yl)-2-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]-3-oxa-6-azabicyclo[3.1.1]heptane is Cc1nccnc1-c1ccc(-c2c[nH]c3ncc(-c4ccc5c(c4)CCC(N4C6COCC4C6)CC5)cc23)nc1.

What is the InChIKey of 6-[3-[3-[5-(3-methylpyrazin-2-yl)-2-pyridinyl]-1H-pyrrolo[2,3-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 XJJYQJDVIVBSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O/c1-20-32(35-11-10-34-20)24-6-9-31(36-15-24)30-17-38-33-29(30)13-25(16-37-33)23-3-2-21-4-7-26(8-5-22(21)12-23)39-27-14-28(39)19-40-18-27/h2-3,6,9-13,15-17,26-28H,4-5,7-8,14,18-19H2,1H3,(H,37,38).

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

6-[3-[3-[5-(3-methylpyrazin-2-yl)-2-pyridinyl]-1H-pyrrolo[2,3-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 528.66 g/mol, XLogP of 5.78, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[3-[5-(3-methylpyrazin-2-yl)-2-pyridinyl]-1H-pyrrolo[2,3-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 170705101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).