5-methyl-6-[4-[5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]pyridine-2-carbonitrile;6-[3-[3-[4-(2-methyl-3-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

C71H67N9O2 — CID 170705176

About 5-methyl-6-[4-[5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]pyridine-2-carbonitrile;6-[3-[3-[4-(2-methyl-3-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

5-methyl-6-[4-[5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]pyridine-2-carbonitrile;6-[3-[3-[4-(2-methyl-3-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 170705176) has the molecular formula C71H67N9O2 and a molecular weight of 1078.38 g/mol. Its IUPAC name is 5-methyl-6-[4-[5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]pyridine-2-carbonitrile;6-[3-[3-[4-(2-methyl-3-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: 5-methyl-6-[4-[5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]pyridine-2-carbonitrile;6-[3-[3-[4-(2-methyl-3-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: 170705176
• Molecular Formula: C71H67N9O2
• Molecular Weight: 1078.38 g/mol
• Exact Mass: 1077.54
• IUPAC Name: 5-methyl-6-[4-[5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]pyridine-2-carbonitrile;6-[3-[3-[4-(2-methyl-3-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: Cc1ccc(C#N)nc1-c1ccc(-c2c[nH]c3ncc(-c4ccc5c(c4)CCC(N4C6COCC4C6)CC5)cc23)cc1.Cc1ncccc1-c1ccc(-c2c[nH]c3ncc(-c4ccc5c(c4)CCC(N4C6COCC4C6)CC5)cc23)cc1
• InChI: InChI=1S/C36H33N5O.C35H34N4O/c1-22-2-11-29(17-37)40-35(22)25-6-4-24(5-7-25)34-19-39-36-33(34)15-28(18-38-36)27-8-3-23-9-12-30(13-10-26(23)14-27)41-31-16-32(41)21-42-20-31;1-22-32(3-2-14-36-22)24-5-7-25(8-6-24)34-19-38-35-33(34)16-28(18-37-35)27-9-4-23-10-12-29(13-11-26(23)15-27)39-30-17-31(39)21-40-20-30/h2-8,11,14-15,18-19,30-32H,9-10,12-13,16,20-21H2,1H3,(H,38,39);2-9,14-16,18-19,29-31H,10-13,17,20-21H2,1H3,(H,37,38)
• InChIKey: VTXARTQNOFFJPB-UHFFFAOYSA-N
• XLogP: 13.85
• TPSA: 131.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1078.38
LogP ≤ 5	13.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-[4-[5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]pyridine-2-carbonitrile;6-[3-[3-[4-(2-methyl-3-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 5-methyl-6-[4-[5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]pyridine-2-carbonitrile;6-[3-[3-[4-(2-methyl-3-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 170705176) is 5-methyl-6-[4-[5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]pyridine-2-carbonitrile;6-[3-[3-[4-(2-methyl-3-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 5-methyl-6-[4-[5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]pyridine-2-carbonitrile;6-[3-[3-[4-(2-methyl-3-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 5-methyl-6-[4-[5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]pyridine-2-carbonitrile;6-[3-[3-[4-(2-methyl-3-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 Cc1ccc(C#N)nc1-c1ccc(-c2c[nH]c3ncc(-c4ccc5c(c4)CCC(N4C6COCC4C6)CC5)cc23)cc1.Cc1ncccc1-c1ccc(-c2c[nH]c3ncc(-c4ccc5c(c4)CCC(N4C6COCC4C6)CC5)cc23)cc1.

What is the InChIKey of 5-methyl-6-[4-[5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]pyridine-2-carbonitrile;6-[3-[3-[4-(2-methyl-3-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 VTXARTQNOFFJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N5O.C35H34N4O/c1-22-2-11-29(17-37)40-35(22)25-6-4-24(5-7-25)34-19-39-36-33(34)15-28(18-38-36)27-8-3-23-9-12-30(13-10-26(23)14-27)41-31-16-32(41)21-42-20-31;1-22-32(3-2-14-36-22)24-5-7-25(8-6-24)34-19-38-35-33(34)16-28(18-37-35)27-9-4-23-10-12-29(13-11-26(23)15-27)39-30-17-31(39)21-40-20-30/h2-8,11,14-15,18-19,30-32H,9-10,12-13,16,20-21H2,1H3,(H,38,39);2-9,14-16,18-19,29-31H,10-13,17,20-21H2,1H3,(H,37,38).

What are the key properties of 5-methyl-6-[4-[5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]pyridine-2-carbonitrile;6-[3-[3-[4-(2-methyl-3-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?

5-methyl-6-[4-[5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]pyridine-2-carbonitrile;6-[3-[3-[4-(2-methyl-3-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 1078.38 g/mol, XLogP of 13.85, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-6-[4-[5-[7-(3-oxa-6-azabicyclo[3.1.1]heptan-6-yl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]pyridine-2-carbonitrile;6-[3-[3-[4-(2-methyl-3-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 170705176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).