6-[(7S)-3-[3-[4-(3-methylsulfonyl-2-pyridinyl)phenyl]-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

C35H34N4O3S — CID 170546139

About 6-[(7S)-3-[3-[4-(3-methylsulfonyl-2-pyridinyl)phenyl]-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-[4-(3-methylsulfonyl-2-pyridinyl)phenyl]-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 170546139) has the molecular formula C35H34N4O3S and a molecular weight of 590.75 g/mol. Its IUPAC name is 6-[(7S)-3-[3-[4-(3-methylsulfonyl-2-pyridinyl)phenyl]-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-[4-(3-methylsulfonyl-2-pyridinyl)phenyl]-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: 170546139
• Molecular Formula: C35H34N4O3S
• Molecular Weight: 590.75 g/mol
• Exact Mass: 590.24
• IUPAC Name: 6-[(7S)-3-[3-[4-(3-methylsulfonyl-2-pyridinyl)phenyl]-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: CS(=O)(=O)c1cccnc1-c1ccc(-c2c[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1
• InChI: InChI=1S/C35H34N4O3S/c1-43(40,41)33-3-2-14-36-34(33)24-7-5-23(6-8-24)32-19-38-35-31(32)16-27(18-37-35)26-9-4-22-10-12-28(13-11-25(22)15-26)39-29-17-30(39)21-42-20-29/h2-9,14-16,18-19,28-30H,10-13,17,20-21H2,1H3,(H,37,38)/t28-,29?,30?/m0/s1
• InChIKey: NHZXGVAJFLLQCV-ZMTVJDMPSA-N
• XLogP: 6.08
• TPSA: 88.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.75
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[(7S)-3-[3-[4-(3-methylsulfonyl-2-pyridinyl)phenyl]-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-[4-(3-methylsulfonyl-2-pyridinyl)phenyl]-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 170546139) is 6-[(7S)-3-[3-[4-(3-methylsulfonyl-2-pyridinyl)phenyl]-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-[4-(3-methylsulfonyl-2-pyridinyl)phenyl]-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-[4-(3-methylsulfonyl-2-pyridinyl)phenyl]-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 CS(=O)(=O)c1cccnc1-c1ccc(-c2c[nH]c3ncc(-c4ccc5c(c4)CC[C@@H](N4C6COCC4C6)CC5)cc23)cc1.

What is the InChIKey of 6-[(7S)-3-[3-[4-(3-methylsulfonyl-2-pyridinyl)phenyl]-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 NHZXGVAJFLLQCV-ZMTVJDMPSA-N. The full InChI is InChI=1S/C35H34N4O3S/c1-43(40,41)33-3-2-14-36-34(33)24-7-5-23(6-8-24)32-19-38-35-31(32)16-27(18-37-35)26-9-4-22-10-12-28(13-11-25(22)15-26)39-29-17-30(39)21-42-20-29/h2-9,14-16,18-19,28-30H,10-13,17,20-21H2,1H3,(H,37,38)/t28-,29?,30?/m0/s1.

What are the key properties of 6-[(7S)-3-[3-[4-(3-methylsulfonyl-2-pyridinyl)phenyl]-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-[4-(3-methylsulfonyl-2-pyridinyl)phenyl]-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 590.75 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(7S)-3-[3-[4-(3-methylsulfonyl-2-pyridinyl)phenyl]-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 170546139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).