2-[7-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-2-yl]-6-(cyclopropanecarbonyl)-3,6-diazabicyclo[3.2.1]octan-3-yl]-4-methyl-1,3-thiazole-5-carbonitrile

C36H30Cl2FN7OS — CID 177139581

IUPAC2-[7-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-2-yl]-6-(cyclopropanecarbonyl)-3,6-diazabicyclo[3.2.1]octan-3-yl]-4-methyl-1,3-thiazole-5-carbonitrile
SMILESCc1nc(N2CC3CC(C2)N(C(=O)C2CC2)C3c2cc3c(C)nc4c(F)c(-c5cccc(Cl)c5Cl)c(CCC#N)cc4c3[nH]2)sc1C#N
InChIInChI=1S/C36H30Cl2FN7OS/c1-17-24-13-27(34-21-11-22(46(34)35(47)19-8-9-19)16-45(15-21)36-43-18(2)28(14-41)48-36)44-32(24)25-12-20(5-4-10-40)29(31(39)33(25)42-17)23-6-3-7-26(37)30(23)38/h3,6-7,12-13,19,21-22,34,44H,4-5,8-9,11,15-16H2,1-2H3
InChIKeyICGNDKJICZLDGF-UHFFFAOYSA-N
MW698.66 g/mol
LogP8.42
Rot. Bonds6

About 2-[7-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-2-yl]-6-(cyclopropanecarbonyl)-3,6-diazabicyclo[3.2.1]octan-3-yl]-4-methyl-1,3-thiazole-5-carbonitrile

2-[7-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-2-yl]-6-(cyclopropanecarbonyl)-3,6-diazabicyclo[3.2.1]octan-3-yl]-4-methyl-1,3-thiazole-5-carbonitrile (PubChem CID 177139581) has the molecular formula C36H30Cl2FN7OS and a molecular weight of 698.66 g/mol. Its IUPAC name is 2-[7-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-2-yl]-6-(cyclopropanecarbonyl)-3,6-diazabicyclo[3.2.1]octan-3-yl]-4-methyl-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[7-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-2-yl]-6-(cyclopropanecarbonyl)-3,6-diazabicyclo[3.2.1]octan-3-yl]-4-methyl-1,3-thiazole-5-carbonitrile
PubChem CID177139581
Molecular FormulaC36H30Cl2FN7OS
Molecular Weight698.66 g/mol
Exact Mass697.16
IUPAC Name2-[7-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-2-yl]-6-(cyclopropanecarbonyl)-3,6-diazabicyclo[3.2.1]octan-3-yl]-4-methyl-1,3-thiazole-5-carbonitrile
SMILESCc1nc(N2CC3CC(C2)N(C(=O)C2CC2)C3c2cc3c(C)nc4c(F)c(-c5cccc(Cl)c5Cl)c(CCC#N)cc4c3[nH]2)sc1C#N
InChIInChI=1S/C36H30Cl2FN7OS/c1-17-24-13-27(34-21-11-22(46(34)35(47)19-8-9-19)16-45(15-21)36-43-18(2)28(14-41)48-36)44-32(24)25-12-20(5-4-10-40)29(31(39)33(25)42-17)23-6-3-7-26(37)30(23)38/h3,6-7,12-13,19,21-22,34,44H,4-5,8-9,11,15-16H2,1-2H3
InChIKeyICGNDKJICZLDGF-UHFFFAOYSA-N
XLogP8.42
TPSA112.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.66
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[7-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-2-yl]-6-(cyclopropanecarbonyl)-3,6-diazabicyclo[3.2.1]octan-3-yl]-4-methyl-1,3-thiazole-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-2-yl]-6-(cyclopropanecarbonyl)-3,6-diazabicyclo[3.2.1]octan-3-yl]-4-methyl-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[7-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-2-yl]-6-(cyclopropanecarbonyl)-3,6-diazabicyclo[3.2.1]octan-3-yl]-4-methyl-1,3-thiazole-5-carbonitrile (CID 177139581) is 2-[7-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-2-yl]-6-(cyclopropanecarbonyl)-3,6-diazabicyclo[3.2.1]octan-3-yl]-4-methyl-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[7-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-2-yl]-6-(cyclopropanecarbonyl)-3,6-diazabicyclo[3.2.1]octan-3-yl]-4-methyl-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[7-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-2-yl]-6-(cyclopropanecarbonyl)-3,6-diazabicyclo[3.2.1]octan-3-yl]-4-methyl-1,3-thiazole-5-carbonitrile is Cc1nc(N2CC3CC(C2)N(C(=O)C2CC2)C3c2cc3c(C)nc4c(F)c(-c5cccc(Cl)c5Cl)c(CCC#N)cc4c3[nH]2)sc1C#N.
What is the InChIKey of 2-[7-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-2-yl]-6-(cyclopropanecarbonyl)-3,6-diazabicyclo[3.2.1]octan-3-yl]-4-methyl-1,3-thiazole-5-carbonitrile?
The InChIKey is ICGNDKJICZLDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30Cl2FN7OS/c1-17-24-13-27(34-21-11-22(46(34)35(47)19-8-9-19)16-45(15-21)36-43-18(2)28(14-41)48-36)44-32(24)25-12-20(5-4-10-40)29(31(39)33(25)42-17)23-6-3-7-26(37)30(23)38/h3,6-7,12-13,19,21-22,34,44H,4-5,8-9,11,15-16H2,1-2H3.
What are the key properties of 2-[7-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-2-yl]-6-(cyclopropanecarbonyl)-3,6-diazabicyclo[3.2.1]octan-3-yl]-4-methyl-1,3-thiazole-5-carbonitrile?
2-[7-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-2-yl]-6-(cyclopropanecarbonyl)-3,6-diazabicyclo[3.2.1]octan-3-yl]-4-methyl-1,3-thiazole-5-carbonitrile has a molecular weight of 698.66 g/mol, XLogP of 8.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[8-(2-cyanoethyl)-7-(2,3-dichlorophenyl)-6-fluoro-4-methyl-1H-pyrrolo[3,2-c]quinolin-2-yl]-6-(cyclopropanecarbonyl)-3,6-diazabicyclo[3.2.1]octan-3-yl]-4-methyl-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 177139581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).