6-[(7S)-3-[3-[5-(3-methyl-2-pyridinyl)pyrazin-2-yl]-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 170546143

About 6-[(7S)-3-[3-[5-(3-methyl-2-pyridinyl)pyrazin-2-yl]-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-[(7S)-3-[3-[5-(3-methyl-2-pyridinyl)pyrazin-2-yl]-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 170546143) has the molecular formula C33H32N6O and a molecular weight of 528.66 g/mol. Its IUPAC name is 6-[(7S)-3-[3-[5-(3-methyl-2-pyridinyl)pyrazin-2-yl]-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-[(7S)-3-[3-[5-(3-methyl-2-pyridinyl)pyrazin-2-yl]-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: 170546143
• Molecular Formula: C33H32N6O
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.26
• IUPAC Name: 6-[(7S)-3-[3-[5-(3-methyl-2-pyridinyl)pyrazin-2-yl]-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: Cc1cccnc1-c1cnc(-c2c[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cn1
• InChI: InChI=1S/C33H32N6O/c1-20-3-2-10-34-32(20)31-17-35-30(16-36-31)29-15-38-33-28(29)12-24(14-37-33)23-5-4-21-6-8-25(9-7-22(21)11-23)39-26-13-27(39)19-40-18-26/h2-5,10-12,14-17,25-27H,6-9,13,18-19H2,1H3,(H,37,38)/t25-,26?,27?/m0/s1
• InChIKey: RYSOMFLOHWGGLM-JRFCFUNGSA-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-[(7S)-3-[3-[5-(3-methyl-2-pyridinyl)pyrazin-2-yl]-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-[(7S)-3-[3-[5-(3-methyl-2-pyridinyl)pyrazin-2-yl]-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 170546143) is 6-[(7S)-3-[3-[5-(3-methyl-2-pyridinyl)pyrazin-2-yl]-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-[(7S)-3-[3-[5-(3-methyl-2-pyridinyl)pyrazin-2-yl]-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-[(7S)-3-[3-[5-(3-methyl-2-pyridinyl)pyrazin-2-yl]-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 Cc1cccnc1-c1cnc(-c2c[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cn1.

What is the InChIKey of 6-[(7S)-3-[3-[5-(3-methyl-2-pyridinyl)pyrazin-2-yl]-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 RYSOMFLOHWGGLM-JRFCFUNGSA-N. The full InChI is InChI=1S/C33H32N6O/c1-20-3-2-10-34-32(20)31-17-35-30(16-36-31)29-15-38-33-28(29)12-24(14-37-33)23-5-4-21-6-8-25(9-7-22(21)11-23)39-26-13-27(39)19-40-18-26/h2-5,10-12,14-17,25-27H,6-9,13,18-19H2,1H3,(H,37,38)/t25-,26?,27?/m0/s1.

What are the key properties of 6-[(7S)-3-[3-[5-(3-methyl-2-pyridinyl)pyrazin-2-yl]-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-[(7S)-3-[3-[5-(3-methyl-2-pyridinyl)pyrazin-2-yl]-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-[(7S)-3-[3-[5-(3-methyl-2-pyridinyl)pyrazin-2-yl]-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 170546143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).