3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[3-(morpholine-4-carbonyl)phenoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile

C45H43Cl2FN6O4 — CID 172520432

About 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[3-(morpholine-4-carbonyl)phenoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile

3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[3-(morpholine-4-carbonyl)phenoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile (PubChem CID 172520432) has the molecular formula C45H43Cl2FN6O4 and a molecular weight of 821.78 g/mol. Its IUPAC name is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[3-(morpholine-4-carbonyl)phenoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[3-(morpholine-4-carbonyl)phenoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile
• PubChem CID: 172520432
• Molecular Formula: C45H43Cl2FN6O4
• Molecular Weight: 821.78 g/mol
• Exact Mass: 820.27
• IUPAC Name: 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[3-(morpholine-4-carbonyl)phenoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile
• SMILES: Cc1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2c1cc(C1CC(Oc3cccc(C(=O)N4CCOCC4)c3)CN1C(=O)C1CC1)n2C1C2CNC1C2
• InChI: InChI=1S/C45H43Cl2FN6O4/c1-24-32-21-37(36-20-30(23-53(36)45(56)25-10-11-25)58-29-7-2-5-27(17-29)44(55)52-13-15-57-16-14-52)54(42-28-19-35(42)50-22-28)43(32)33-18-26(6-4-12-49)38(40(48)41(33)51-24)31-8-3-9-34(46)39(31)47/h2-3,5,7-9,17-18,21,25,28,30,35-36,42,50H,4,6,10-11,13-16,19-20,22-23H2,1H3
• InChIKey: LAXVALVDNYGLAO-UHFFFAOYSA-N
• XLogP: 8.20
• TPSA: 112.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.78
LogP ≤ 5	8.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[3-(morpholine-4-carbonyl)phenoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile?

The IUPAC name of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[3-(morpholine-4-carbonyl)phenoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile (CID 172520432) is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[3-(morpholine-4-carbonyl)phenoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile.

What is the SMILES notation for 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[3-(morpholine-4-carbonyl)phenoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile?

The canonical SMILES for 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[3-(morpholine-4-carbonyl)phenoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile is Cc1nc2c(F)c(-c3cccc(Cl)c3Cl)c(CCC#N)cc2c2c1cc(C1CC(Oc3cccc(C(=O)N4CCOCC4)c3)CN1C(=O)C1CC1)n2C1C2CNC1C2.

What is the InChIKey of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[3-(morpholine-4-carbonyl)phenoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile?

The InChIKey is LAXVALVDNYGLAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43Cl2FN6O4/c1-24-32-21-37(36-20-30(23-53(36)45(56)25-10-11-25)58-29-7-2-5-27(17-29)44(55)52-13-15-57-16-14-52)54(42-28-19-35(42)50-22-28)43(32)33-18-26(6-4-12-49)38(40(48)41(33)51-24)31-8-3-9-34(46)39(31)47/h2-3,5,7-9,17-18,21,25,28,30,35-36,42,50H,4,6,10-11,13-16,19-20,22-23H2,1H3.

What are the key properties of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[3-(morpholine-4-carbonyl)phenoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile?

3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[3-(morpholine-4-carbonyl)phenoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile has a molecular weight of 821.78 g/mol, XLogP of 8.20, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[3-(morpholine-4-carbonyl)phenoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile is sourced from PubChem (CID 172520432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).