methyl 2-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-4-[6-(dimethylcarbamoyl)-3-pyridinyl]-6-fluoropyrrolo[3,2-c]quinolin-2-yl]-4-pyridin-2-yloxypyrrolidine-1-carboxylate

C44H39Cl2FN8O4 — CID 172520819

IUPACmethyl 2-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-4-[6-(dimethylcarbamoyl)-3-pyridinyl]-6-fluoropyrrolo[3,2-c]quinolin-2-yl]-4-pyridin-2-yloxypyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC(Oc2ccccn2)CC1c1cc2c(-c3ccc(C(=O)N(C)C)nc3)nc3c(F)c(-c4cccc(Cl)c4Cl)c(CCC#N)cc3c2n1C1C2CNC1C2
InChIInChI=1S/C44H39Cl2FN8O4/c1-53(2)43(56)31-13-12-24(20-50-31)39-29-19-34(33-18-26(22-54(33)44(57)58-3)59-35-11-4-5-15-49-35)55(41-25-17-32(41)51-21-25)42(29)28-16-23(8-7-14-48)36(38(47)40(28)52-39)27-9-6-10-30(45)37(27)46/h4-6,9-13,15-16,19-20,25-26,32-33,41,51H,7-8,17-18,21-22H2,1-3H3
InChIKeyWFOYDZHAHKTURL-UHFFFAOYSA-N
MW833.75 g/mol
LogP8.41
Rot. Bonds9

About methyl 2-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-4-[6-(dimethylcarbamoyl)-3-pyridinyl]-6-fluoropyrrolo[3,2-c]quinolin-2-yl]-4-pyridin-2-yloxypyrrolidine-1-carboxylate

methyl 2-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-4-[6-(dimethylcarbamoyl)-3-pyridinyl]-6-fluoropyrrolo[3,2-c]quinolin-2-yl]-4-pyridin-2-yloxypyrrolidine-1-carboxylate (PubChem CID 172520819) has the molecular formula C44H39Cl2FN8O4 and a molecular weight of 833.75 g/mol. Its IUPAC name is methyl 2-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-4-[6-(dimethylcarbamoyl)-3-pyridinyl]-6-fluoropyrrolo[3,2-c]quinolin-2-yl]-4-pyridin-2-yloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-4-[6-(dimethylcarbamoyl)-3-pyridinyl]-6-fluoropyrrolo[3,2-c]quinolin-2-yl]-4-pyridin-2-yloxypyrrolidine-1-carboxylate
PubChem CID172520819
Molecular FormulaC44H39Cl2FN8O4
Molecular Weight833.75 g/mol
Exact Mass832.25
IUPAC Namemethyl 2-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-4-[6-(dimethylcarbamoyl)-3-pyridinyl]-6-fluoropyrrolo[3,2-c]quinolin-2-yl]-4-pyridin-2-yloxypyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC(Oc2ccccn2)CC1c1cc2c(-c3ccc(C(=O)N(C)C)nc3)nc3c(F)c(-c4cccc(Cl)c4Cl)c(CCC#N)cc3c2n1C1C2CNC1C2
InChIInChI=1S/C44H39Cl2FN8O4/c1-53(2)43(56)31-13-12-24(20-50-31)39-29-19-34(33-18-26(22-54(33)44(57)58-3)59-35-11-4-5-15-49-35)55(41-25-17-32(41)51-21-25)42(29)28-16-23(8-7-14-48)36(38(47)40(28)52-39)27-9-6-10-30(45)37(27)46/h4-6,9-13,15-16,19-20,25-26,32-33,41,51H,7-8,17-18,21-22H2,1-3H3
InChIKeyWFOYDZHAHKTURL-UHFFFAOYSA-N
XLogP8.41
TPSA138.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.75
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 2-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-4-[6-(dimethylcarbamoyl)-3-pyridinyl]-6-fluoropyrrolo[3,2-c]quinolin-2-yl]-4-pyridin-2-yloxypyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-4-[6-(dimethylcarbamoyl)-3-pyridinyl]-6-fluoropyrrolo[3,2-c]quinolin-2-yl]-4-pyridin-2-yloxypyrrolidine-1-carboxylate?
The IUPAC name of methyl 2-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-4-[6-(dimethylcarbamoyl)-3-pyridinyl]-6-fluoropyrrolo[3,2-c]quinolin-2-yl]-4-pyridin-2-yloxypyrrolidine-1-carboxylate (CID 172520819) is methyl 2-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-4-[6-(dimethylcarbamoyl)-3-pyridinyl]-6-fluoropyrrolo[3,2-c]quinolin-2-yl]-4-pyridin-2-yloxypyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 2-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-4-[6-(dimethylcarbamoyl)-3-pyridinyl]-6-fluoropyrrolo[3,2-c]quinolin-2-yl]-4-pyridin-2-yloxypyrrolidine-1-carboxylate?
The canonical SMILES for methyl 2-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-4-[6-(dimethylcarbamoyl)-3-pyridinyl]-6-fluoropyrrolo[3,2-c]quinolin-2-yl]-4-pyridin-2-yloxypyrrolidine-1-carboxylate is COC(=O)N1CC(Oc2ccccn2)CC1c1cc2c(-c3ccc(C(=O)N(C)C)nc3)nc3c(F)c(-c4cccc(Cl)c4Cl)c(CCC#N)cc3c2n1C1C2CNC1C2.
What is the InChIKey of methyl 2-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-4-[6-(dimethylcarbamoyl)-3-pyridinyl]-6-fluoropyrrolo[3,2-c]quinolin-2-yl]-4-pyridin-2-yloxypyrrolidine-1-carboxylate?
The InChIKey is WFOYDZHAHKTURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39Cl2FN8O4/c1-53(2)43(56)31-13-12-24(20-50-31)39-29-19-34(33-18-26(22-54(33)44(57)58-3)59-35-11-4-5-15-49-35)55(41-25-17-32(41)51-21-25)42(29)28-16-23(8-7-14-48)36(38(47)40(28)52-39)27-9-6-10-30(45)37(27)46/h4-6,9-13,15-16,19-20,25-26,32-33,41,51H,7-8,17-18,21-22H2,1-3H3.
What are the key properties of methyl 2-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-4-[6-(dimethylcarbamoyl)-3-pyridinyl]-6-fluoropyrrolo[3,2-c]quinolin-2-yl]-4-pyridin-2-yloxypyrrolidine-1-carboxylate?
methyl 2-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-4-[6-(dimethylcarbamoyl)-3-pyridinyl]-6-fluoropyrrolo[3,2-c]quinolin-2-yl]-4-pyridin-2-yloxypyrrolidine-1-carboxylate has a molecular weight of 833.75 g/mol, XLogP of 8.41, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2-azabicyclo[2.1.1]hexan-5-yl)-8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-4-[6-(dimethylcarbamoyl)-3-pyridinyl]-6-fluoropyrrolo[3,2-c]quinolin-2-yl]-4-pyridin-2-yloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 172520819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).