bis(7-[2-(6-chloro-3-pyridinyl)-1-hydroxyethyl]-4-(4-methoxyphenyl)quinoline-2-carboxamide);7-[2-(2-cyanopyrimidin-5-yl)ethyl]-4-(2-fluoro-4-methoxyphenyl)quinoline-2-carboxamide;7-[2-(2-cyanopyrimidin-5-yl)ethyl]-4-(4-methoxyphenyl)quinoline-2-carboxamide

C96H77Cl2FN16O10 — CID 160909508

IUPACbis(7-[2-(6-chloro-3-pyridinyl)-1-hydroxyethyl]-4-(4-methoxyphenyl)quinoline-2-carboxamide);7-[2-(2-cyanopyrimidin-5-yl)ethyl]-4-(2-fluoro-4-methoxyphenyl)quinoline-2-carboxamide;7-[2-(2-cyanopyrimidin-5-yl)ethyl]-4-(4-methoxyphenyl)quinoline-2-carboxamide
SMILESCOc1ccc(-c2cc(C(N)=O)nc3cc(C(O)Cc4ccc(Cl)nc4)ccc23)cc1.COc1ccc(-c2cc(C(N)=O)nc3cc(C(O)Cc4ccc(Cl)nc4)ccc23)cc1.COc1ccc(-c2cc(C(N)=O)nc3cc(CCc4cnc(C#N)nc4)ccc23)c(F)c1.COc1ccc(-c2cc(C(N)=O)nc3cc(CCc4cnc(C#N)nc4)ccc23)cc1
InChIInChI=1S/2C24H20ClN3O3.C24H18FN5O2.C24H19N5O2/c2*1-31-17-6-3-15(4-7-17)19-12-21(24(26)30)28-20-11-16(5-8-18(19)20)22(29)10-14-2-9-23(25)27-13-14;1-32-16-5-7-17(20(25)9-16)19-10-22(24(27)31)30-21-8-14(4-6-18(19)21)2-3-15-12-28-23(11-26)29-13-15;1-31-18-7-5-17(6-8-18)20-11-22(24(26)30)29-21-10-15(4-9-19(20)21)2-3-16-13-27-23(12-25)28-14-16/h2*2-9,11-13,22,29H,10H2,1H3,(H2,26,30);4-10,12-13H,2-3H2,1H3,(H2,27,31);4-11,13-14H,2-3H2,1H3,(H2,26,30)
InChIKeySQOXLRGIDKAFQJ-UHFFFAOYSA-N
MW1704.68 g/mol
LogP15.72
Rot. Bonds24

About bis(7-[2-(6-chloro-3-pyridinyl)-1-hydroxyethyl]-4-(4-methoxyphenyl)quinoline-2-carboxamide);7-[2-(2-cyanopyrimidin-5-yl)ethyl]-4-(2-fluoro-4-methoxyphenyl)quinoline-2-carboxamide;7-[2-(2-cyanopyrimidin-5-yl)ethyl]-4-(4-methoxyphenyl)quinoline-2-carboxamide

bis(7-[2-(6-chloro-3-pyridinyl)-1-hydroxyethyl]-4-(4-methoxyphenyl)quinoline-2-carboxamide);7-[2-(2-cyanopyrimidin-5-yl)ethyl]-4-(2-fluoro-4-methoxyphenyl)quinoline-2-carboxamide;7-[2-(2-cyanopyrimidin-5-yl)ethyl]-4-(4-methoxyphenyl)quinoline-2-carboxamide (PubChem CID 160909508) has the molecular formula C96H77Cl2FN16O10 and a molecular weight of 1704.68 g/mol. Its IUPAC name is bis(7-[2-(6-chloro-3-pyridinyl)-1-hydroxyethyl]-4-(4-methoxyphenyl)quinoline-2-carboxamide);7-[2-(2-cyanopyrimidin-5-yl)ethyl]-4-(2-fluoro-4-methoxyphenyl)quinoline-2-carboxamide;7-[2-(2-cyanopyrimidin-5-yl)ethyl]-4-(4-methoxyphenyl)quinoline-2-carboxamide.

Molecular Properties

Compound Namebis(7-[2-(6-chloro-3-pyridinyl)-1-hydroxyethyl]-4-(4-methoxyphenyl)quinoline-2-carboxamide);7-[2-(2-cyanopyrimidin-5-yl)ethyl]-4-(2-fluoro-4-methoxyphenyl)quinoline-2-carboxamide;7-[2-(2-cyanopyrimidin-5-yl)ethyl]-4-(4-methoxyphenyl)quinoline-2-carboxamide
PubChem CID160909508
Molecular FormulaC96H77Cl2FN16O10
Molecular Weight1704.68 g/mol
Exact Mass1702.54
IUPAC Namebis(7-[2-(6-chloro-3-pyridinyl)-1-hydroxyethyl]-4-(4-methoxyphenyl)quinoline-2-carboxamide);7-[2-(2-cyanopyrimidin-5-yl)ethyl]-4-(2-fluoro-4-methoxyphenyl)quinoline-2-carboxamide;7-[2-(2-cyanopyrimidin-5-yl)ethyl]-4-(4-methoxyphenyl)quinoline-2-carboxamide
SMILESCOc1ccc(-c2cc(C(N)=O)nc3cc(C(O)Cc4ccc(Cl)nc4)ccc23)cc1.COc1ccc(-c2cc(C(N)=O)nc3cc(C(O)Cc4ccc(Cl)nc4)ccc23)cc1.COc1ccc(-c2cc(C(N)=O)nc3cc(CCc4cnc(C#N)nc4)ccc23)c(F)c1.COc1ccc(-c2cc(C(N)=O)nc3cc(CCc4cnc(C#N)nc4)ccc23)cc1
InChIInChI=1S/2C24H20ClN3O3.C24H18FN5O2.C24H19N5O2/c2*1-31-17-6-3-15(4-7-17)19-12-21(24(26)30)28-20-11-16(5-8-18(19)20)22(29)10-14-2-9-23(25)27-13-14;1-32-16-5-7-17(20(25)9-16)19-10-22(24(27)31)30-21-8-14(4-6-18(19)21)2-3-15-12-28-23(11-26)29-13-15;1-31-18-7-5-17(6-8-18)20-11-22(24(26)30)29-21-10-15(4-9-19(20)21)2-3-16-13-27-23(12-25)28-14-16/h2*2-9,11-13,22,29H,10H2,1H3,(H2,26,30);4-10,12-13H,2-3H2,1H3,(H2,27,31);4-11,13-14H,2-3H2,1H3,(H2,26,30)
InChIKeySQOXLRGIDKAFQJ-UHFFFAOYSA-N
XLogP15.72
TPSA426.22 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds24
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001704.68
LogP ≤ 515.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze bis(7-[2-(6-chloro-3-pyridinyl)-1-hydroxyethyl]-4-(4-methoxyphenyl)quinoline-2-carboxamide);7-[2-(2-cyanopyrimidin-5-yl)ethyl]-4-(2-fluoro-4-methoxyphenyl)quinoline-2-carboxamide;7-[2-(2-cyanopyrimidin-5-yl)ethyl]-4-(4-methoxyphenyl)quinoline-2-carboxamide with MolForge

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Related Compounds

4-(3-Fluoro-4-methoxyphenyl)-7-[2-(2-methylpyrimidin-5-yl)ethyl]quinoline-2-carboxamide
CID 89554872
4-(2-Fluoro-4-methoxyphenyl)-7-(2-(2-methylpyrimidin-5-yl)ethyl)quinoline-2-carboxamide
CID 89554892
4-(2-Fluoro-4-methoxyphenyl)-7-[1-(2-methylpyrimidin-5-yl)propan-2-yl]quinoline-2-carboxamide
CID 71565966
4-(2,6-Difluoro-4-methoxyphenyl)-7-[2-(2-methylpyrimidin-5-yl)ethyl]quinoline-2-carboxamide
CID 89554866
4-(3,5-Difluoro-4-methoxyphenyl)-7-[2-(2-methylpyrimidin-5-yl)ethyl]quinoline-2-carboxamide
CID 89554900
7-[2-(2-Cyanopyrimidin-5-yl)ethyl]-4-(4-methoxyphenyl)quinoline-2-carboxamide
CID 89554981
7-[1-(2-Cyanopyrimidin-5-yl)propan-2-yl]-4-(4-methoxyphenyl)quinoline-2-carboxamide
CID 89554984
7-[2-(2-Cyanopyrimidin-5-yl)ethyl]-4-(2-fluoro-4-methoxyphenyl)quinoline-2-carboxamide
CID 89554993
4-(2-fluoro-4-methoxyphenyl)-7-[1-(2-methylpyrimidin-5-yl)propan-2(S)-yl]quinoline-2-carboxamide
CID 138404027
4-(2-fluoro-4-methoxyphenyl)-7-[1-(2-methylpyrimidin-5-yl)propan-2(R)-yl]quinoline-2-carboxamide
CID 138404028
Pge83N3Q5F
CID 169490868
7-[2-(2,4-Dimethylpyrimidin-5-yl)ethyl]-4-(3-fluoro-4-methoxyphenyl)quinoline-2-carboxamide
CID 123276212

Frequently Asked Questions

What is the IUPAC name of bis(7-[2-(6-chloro-3-pyridinyl)-1-hydroxyethyl]-4-(4-methoxyphenyl)quinoline-2-carboxamide);7-[2-(2-cyanopyrimidin-5-yl)ethyl]-4-(2-fluoro-4-methoxyphenyl)quinoline-2-carboxamide;7-[2-(2-cyanopyrimidin-5-yl)ethyl]-4-(4-methoxyphenyl)quinoline-2-carboxamide?
The IUPAC name of bis(7-[2-(6-chloro-3-pyridinyl)-1-hydroxyethyl]-4-(4-methoxyphenyl)quinoline-2-carboxamide);7-[2-(2-cyanopyrimidin-5-yl)ethyl]-4-(2-fluoro-4-methoxyphenyl)quinoline-2-carboxamide;7-[2-(2-cyanopyrimidin-5-yl)ethyl]-4-(4-methoxyphenyl)quinoline-2-carboxamide (CID 160909508) is bis(7-[2-(6-chloro-3-pyridinyl)-1-hydroxyethyl]-4-(4-methoxyphenyl)quinoline-2-carboxamide);7-[2-(2-cyanopyrimidin-5-yl)ethyl]-4-(2-fluoro-4-methoxyphenyl)quinoline-2-carboxamide;7-[2-(2-cyanopyrimidin-5-yl)ethyl]-4-(4-methoxyphenyl)quinoline-2-carboxamide.
What is the SMILES notation for bis(7-[2-(6-chloro-3-pyridinyl)-1-hydroxyethyl]-4-(4-methoxyphenyl)quinoline-2-carboxamide);7-[2-(2-cyanopyrimidin-5-yl)ethyl]-4-(2-fluoro-4-methoxyphenyl)quinoline-2-carboxamide;7-[2-(2-cyanopyrimidin-5-yl)ethyl]-4-(4-methoxyphenyl)quinoline-2-carboxamide?
The canonical SMILES for bis(7-[2-(6-chloro-3-pyridinyl)-1-hydroxyethyl]-4-(4-methoxyphenyl)quinoline-2-carboxamide);7-[2-(2-cyanopyrimidin-5-yl)ethyl]-4-(2-fluoro-4-methoxyphenyl)quinoline-2-carboxamide;7-[2-(2-cyanopyrimidin-5-yl)ethyl]-4-(4-methoxyphenyl)quinoline-2-carboxamide is COc1ccc(-c2cc(C(N)=O)nc3cc(C(O)Cc4ccc(Cl)nc4)ccc23)cc1.COc1ccc(-c2cc(C(N)=O)nc3cc(C(O)Cc4ccc(Cl)nc4)ccc23)cc1.COc1ccc(-c2cc(C(N)=O)nc3cc(CCc4cnc(C#N)nc4)ccc23)c(F)c1.COc1ccc(-c2cc(C(N)=O)nc3cc(CCc4cnc(C#N)nc4)ccc23)cc1.
What is the InChIKey of bis(7-[2-(6-chloro-3-pyridinyl)-1-hydroxyethyl]-4-(4-methoxyphenyl)quinoline-2-carboxamide);7-[2-(2-cyanopyrimidin-5-yl)ethyl]-4-(2-fluoro-4-methoxyphenyl)quinoline-2-carboxamide;7-[2-(2-cyanopyrimidin-5-yl)ethyl]-4-(4-methoxyphenyl)quinoline-2-carboxamide?
The InChIKey is SQOXLRGIDKAFQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H20ClN3O3.C24H18FN5O2.C24H19N5O2/c2*1-31-17-6-3-15(4-7-17)19-12-21(24(26)30)28-20-11-16(5-8-18(19)20)22(29)10-14-2-9-23(25)27-13-14;1-32-16-5-7-17(20(25)9-16)19-10-22(24(27)31)30-21-8-14(4-6-18(19)21)2-3-15-12-28-23(11-26)29-13-15;1-31-18-7-5-17(6-8-18)20-11-22(24(26)30)29-21-10-15(4-9-19(20)21)2-3-16-13-27-23(12-25)28-14-16/h2*2-9,11-13,22,29H,10H2,1H3,(H2,26,30);4-10,12-13H,2-3H2,1H3,(H2,27,31);4-11,13-14H,2-3H2,1H3,(H2,26,30).
What are the key properties of bis(7-[2-(6-chloro-3-pyridinyl)-1-hydroxyethyl]-4-(4-methoxyphenyl)quinoline-2-carboxamide);7-[2-(2-cyanopyrimidin-5-yl)ethyl]-4-(2-fluoro-4-methoxyphenyl)quinoline-2-carboxamide;7-[2-(2-cyanopyrimidin-5-yl)ethyl]-4-(4-methoxyphenyl)quinoline-2-carboxamide?
bis(7-[2-(6-chloro-3-pyridinyl)-1-hydroxyethyl]-4-(4-methoxyphenyl)quinoline-2-carboxamide);7-[2-(2-cyanopyrimidin-5-yl)ethyl]-4-(2-fluoro-4-methoxyphenyl)quinoline-2-carboxamide;7-[2-(2-cyanopyrimidin-5-yl)ethyl]-4-(4-methoxyphenyl)quinoline-2-carboxamide has a molecular weight of 1704.68 g/mol, XLogP of 15.72, 24 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(7-[2-(6-chloro-3-pyridinyl)-1-hydroxyethyl]-4-(4-methoxyphenyl)quinoline-2-carboxamide);7-[2-(2-cyanopyrimidin-5-yl)ethyl]-4-(2-fluoro-4-methoxyphenyl)quinoline-2-carboxamide;7-[2-(2-cyanopyrimidin-5-yl)ethyl]-4-(4-methoxyphenyl)quinoline-2-carboxamide is sourced from PubChem (CID 160909508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).