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

C42H40Cl2FN5O2 — CID 172520877

IUPAC3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[(3-methylphenyl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile
SMILESCc1cccc(COC2CC(c3cc4c(C)nc5c(F)c(-c6cccc(Cl)c6Cl)c(CCC#N)cc5c4n3C3C4CNC3C4)N(C(=O)C3CC3)C2)c1
InChIInChI=1S/C42H40Cl2FN5O2/c1-22-6-3-7-24(14-22)21-52-28-17-34(49(20-28)42(51)25-11-12-25)35-18-30-23(2)48-39-31(41(30)50(35)40-27-16-33(40)47-19-27)15-26(8-5-13-46)36(38(39)45)29-9-4-10-32(43)37(29)44/h3-4,6-7,9-10,14-15,18,25,27-28,33-34,40,47H,5,8,11-12,16-17,19-21H2,1-2H3
InChIKeyYNYZCIUFQDRFRG-UHFFFAOYSA-N
MW736.72 g/mol
LogP9.18
Rot. Bonds9

About 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[(3-methylphenyl)methoxy]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-methylphenyl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile (PubChem CID 172520877) has the molecular formula C42H40Cl2FN5O2 and a molecular weight of 736.72 g/mol. Its IUPAC name is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[(3-methylphenyl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[(3-methylphenyl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile
PubChem CID172520877
Molecular FormulaC42H40Cl2FN5O2
Molecular Weight736.72 g/mol
Exact Mass735.25
IUPAC Name3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[(3-methylphenyl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile
SMILESCc1cccc(COC2CC(c3cc4c(C)nc5c(F)c(-c6cccc(Cl)c6Cl)c(CCC#N)cc5c4n3C3C4CNC3C4)N(C(=O)C3CC3)C2)c1
InChIInChI=1S/C42H40Cl2FN5O2/c1-22-6-3-7-24(14-22)21-52-28-17-34(49(20-28)42(51)25-11-12-25)35-18-30-23(2)48-39-31(41(30)50(35)40-27-16-33(40)47-19-27)15-26(8-5-13-46)36(38(39)45)29-9-4-10-32(43)37(29)44/h3-4,6-7,9-10,14-15,18,25,27-28,33-34,40,47H,5,8,11-12,16-17,19-21H2,1-2H3
InChIKeyYNYZCIUFQDRFRG-UHFFFAOYSA-N
XLogP9.18
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.72
LogP ≤ 59.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[(3-methylphenyl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[(3-methylphenyl)methoxy]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-methylphenyl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile (CID 172520877) is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[(3-methylphenyl)methoxy]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-methylphenyl)methoxy]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-methylphenyl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile is Cc1cccc(COC2CC(c3cc4c(C)nc5c(F)c(-c6cccc(Cl)c6Cl)c(CCC#N)cc5c4n3C3C4CNC3C4)N(C(=O)C3CC3)C2)c1.
What is the InChIKey of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[(3-methylphenyl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
The InChIKey is YNYZCIUFQDRFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40Cl2FN5O2/c1-22-6-3-7-24(14-22)21-52-28-17-34(49(20-28)42(51)25-11-12-25)35-18-30-23(2)48-39-31(41(30)50(35)40-27-16-33(40)47-19-27)15-26(8-5-13-46)36(38(39)45)29-9-4-10-32(43)37(29)44/h3-4,6-7,9-10,14-15,18,25,27-28,33-34,40,47H,5,8,11-12,16-17,19-21H2,1-2H3.
What are the key properties of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[(3-methylphenyl)methoxy]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-methylphenyl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile has a molecular weight of 736.72 g/mol, XLogP of 9.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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-methylphenyl)methoxy]pyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile is sourced from PubChem (CID 172520877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).