3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-5-methyl-4-[(5-methyl-1,2-thiazol-3-yl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile

C41H41Cl2FN6O3S — CID 172520871

About 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-5-methyl-4-[(5-methyl-1,2-thiazol-3-yl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile

3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-5-methyl-4-[(5-methyl-1,2-thiazol-3-yl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile (PubChem CID 172520871) has the molecular formula C41H41Cl2FN6O3S and a molecular weight of 787.79 g/mol. Its IUPAC name is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-5-methyl-4-[(5-methyl-1,2-thiazol-3-yl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-5-methyl-4-[(5-methyl-1,2-thiazol-3-yl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
• PubChem CID: 172520871
• Molecular Formula: C41H41Cl2FN6O3S
• Molecular Weight: 787.79 g/mol
• Exact Mass: 786.23
• IUPAC Name: 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-5-methyl-4-[(5-methyl-1,2-thiazol-3-yl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile
• SMILES: Cc1cc(COC2CC(c3cc4c(C(C)O)nc5c(F)c(-c6cccc(Cl)c6Cl)c(CCC#N)cc5c4n3C3C4CNC3C4)N(C(=O)C3CC3)C2C)ns1
• InChI: InChI=1S/C41H41Cl2FN6O3S/c1-19-12-25(48-54-19)18-53-33-16-32(49(20(33)2)41(52)22-9-10-22)31-15-28-37(21(3)51)47-38-27(40(28)50(31)39-24-14-30(39)46-17-24)13-23(6-5-11-45)34(36(38)44)26-7-4-8-29(42)35(26)43/h4,7-8,12-13,15,20-22,24,30,32-33,39,46,51H,5-6,9-10,14,16-18H2,1-3H3
• InChIKey: MEQMVAUCOMIUIQ-UHFFFAOYSA-N
• XLogP: 8.77
• TPSA: 116.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.79
LogP ≤ 5	8.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-5-methyl-4-[(5-methyl-1,2-thiazol-3-yl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?

The IUPAC name of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-5-methyl-4-[(5-methyl-1,2-thiazol-3-yl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile (CID 172520871) is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-5-methyl-4-[(5-methyl-1,2-thiazol-3-yl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)pyrrolo[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)-5-methyl-4-[(5-methyl-1,2-thiazol-3-yl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?

The canonical SMILES for 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-5-methyl-4-[(5-methyl-1,2-thiazol-3-yl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile is Cc1cc(COC2CC(c3cc4c(C(C)O)nc5c(F)c(-c6cccc(Cl)c6Cl)c(CCC#N)cc5c4n3C3C4CNC3C4)N(C(=O)C3CC3)C2C)ns1.

What is the InChIKey of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-5-methyl-4-[(5-methyl-1,2-thiazol-3-yl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?

The InChIKey is MEQMVAUCOMIUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41Cl2FN6O3S/c1-19-12-25(48-54-19)18-53-33-16-32(49(20(33)2)41(52)22-9-10-22)31-15-28-37(21(3)51)47-38-27(40(28)50(31)39-24-14-30(39)46-17-24)13-23(6-5-11-45)34(36(38)44)26-7-4-8-29(42)35(26)43/h4,7-8,12-13,15,20-22,24,30,32-33,39,46,51H,5-6,9-10,14,16-18H2,1-3H3.

What are the key properties of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-5-methyl-4-[(5-methyl-1,2-thiazol-3-yl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile?

3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-5-methyl-4-[(5-methyl-1,2-thiazol-3-yl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile has a molecular weight of 787.79 g/mol, XLogP of 8.77, 10 rotatable bonds, 2 hydrogen bond donors, and 9 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)-5-methyl-4-[(5-methyl-1,2-thiazol-3-yl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-(1-hydroxyethyl)pyrrolo[3,2-c]quinolin-8-yl]propanenitrile is sourced from PubChem (CID 172520871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).