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

C41H39Cl2FN6O3 — CID 172520848

IUPAC3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[(2-methoxy-3-pyridinyl)oxy]-5-methylpyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile
SMILESCOc1ncccc1OC1CC(c2cc3c(C)nc4c(F)c(-c5cccc(Cl)c5Cl)c(CCC#N)cc4c3n2C2C3CNC2C3)N(C(=O)C2CC2)C1C
InChIInChI=1S/C41H39Cl2FN6O3/c1-20-26-17-30(31-18-33(21(2)49(31)41(51)22-11-12-22)53-32-10-6-14-46-40(32)52-3)50(38-24-16-29(38)47-19-24)39(26)27-15-23(7-5-13-45)34(36(44)37(27)48-20)25-8-4-9-28(42)35(25)43/h4,6,8-10,14-15,17,21-22,24,29,31,33,38,47H,5,7,11-12,16,18-19H2,1-3H3
InChIKeyZTCLVMLPEDSCKS-UHFFFAOYSA-N
MW753.71 g/mol
LogP8.52
Rot. Bonds9

About 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[(2-methoxy-3-pyridinyl)oxy]-5-methylpyrrolidin-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-[(2-methoxy-3-pyridinyl)oxy]-5-methylpyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile (PubChem CID 172520848) has the molecular formula C41H39Cl2FN6O3 and a molecular weight of 753.71 g/mol. Its IUPAC name is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[(2-methoxy-3-pyridinyl)oxy]-5-methylpyrrolidin-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-[(2-methoxy-3-pyridinyl)oxy]-5-methylpyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile
PubChem CID172520848
Molecular FormulaC41H39Cl2FN6O3
Molecular Weight753.71 g/mol
Exact Mass752.24
IUPAC Name3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[(2-methoxy-3-pyridinyl)oxy]-5-methylpyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile
SMILESCOc1ncccc1OC1CC(c2cc3c(C)nc4c(F)c(-c5cccc(Cl)c5Cl)c(CCC#N)cc4c3n2C2C3CNC2C3)N(C(=O)C2CC2)C1C
InChIInChI=1S/C41H39Cl2FN6O3/c1-20-26-17-30(31-18-33(21(2)49(31)41(51)22-11-12-22)53-32-10-6-14-46-40(32)52-3)50(38-24-16-29(38)47-19-24)39(26)27-15-23(7-5-13-45)34(36(44)37(27)48-20)25-8-4-9-28(42)35(25)43/h4,6,8-10,14-15,17,21-22,24,29,31,33,38,47H,5,7,11-12,16,18-19H2,1-3H3
InChIKeyZTCLVMLPEDSCKS-UHFFFAOYSA-N
XLogP8.52
TPSA105.30 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.71
LogP ≤ 58.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[(2-methoxy-3-pyridinyl)oxy]-5-methylpyrrolidin-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-[(2-methoxy-3-pyridinyl)oxy]-5-methylpyrrolidin-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-[(2-methoxy-3-pyridinyl)oxy]-5-methylpyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile (CID 172520848) is 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[(2-methoxy-3-pyridinyl)oxy]-5-methylpyrrolidin-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-[(2-methoxy-3-pyridinyl)oxy]-5-methylpyrrolidin-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-[(2-methoxy-3-pyridinyl)oxy]-5-methylpyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile is COc1ncccc1OC1CC(c2cc3c(C)nc4c(F)c(-c5cccc(Cl)c5Cl)c(CCC#N)cc4c3n2C2C3CNC2C3)N(C(=O)C2CC2)C1C.
What is the InChIKey of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[(2-methoxy-3-pyridinyl)oxy]-5-methylpyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile?
The InChIKey is ZTCLVMLPEDSCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39Cl2FN6O3/c1-20-26-17-30(31-18-33(21(2)49(31)41(51)22-11-12-22)53-32-10-6-14-46-40(32)52-3)50(38-24-16-29(38)47-19-24)39(26)27-15-23(7-5-13-45)34(36(44)37(27)48-20)25-8-4-9-28(42)35(25)43/h4,6,8-10,14-15,17,21-22,24,29,31,33,38,47H,5,7,11-12,16,18-19H2,1-3H3.
What are the key properties of 3-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-2-[1-(cyclopropanecarbonyl)-4-[(2-methoxy-3-pyridinyl)oxy]-5-methylpyrrolidin-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-[(2-methoxy-3-pyridinyl)oxy]-5-methylpyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile has a molecular weight of 753.71 g/mol, XLogP of 8.52, 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-[(2-methoxy-3-pyridinyl)oxy]-5-methylpyrrolidin-2-yl]-7-(2,3-dichlorophenyl)-6-fluoro-4-methylpyrrolo[3,2-c]quinolin-8-yl]propanenitrile is sourced from PubChem (CID 172520848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).