2-[1-[[(Z)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enyl]sulfanylmethyl]cyclopropyl]acetic acid;ethyl (Z)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-2-pyridin-4-ylprop-2-enoate;(Z)-2-methyl-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-4-ylbut-3-en-2-ol;6-propan-2-yl-8-[3-[(Z)-2-pyridin-4-ylethenyl]phenyl]quinoline;6-propan-2-yl-8-[3-[(E)-2-pyridin-4-ylethenyl]phenyl]quinoline

C141H132N10O7S2 — CID 158987646

IUPAC2-[1-[[(Z)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enyl]sulfanylmethyl]cyclopropyl]acetic acid;ethyl (Z)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-2-pyridin-4-ylprop-2-enoate;(Z)-2-methyl-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-4-ylbut-3-en-2-ol;6-propan-2-yl-8-[3-[(Z)-2-pyridin-4-ylethenyl]phenyl]quinoline;6-propan-2-yl-8-[3-[(E)-2-pyridin-4-ylethenyl]phenyl]quinoline
SMILESCC(C)(C#N)c1cc(-c2cccc(/C=C(\CSCC3(CC(=O)O)CC3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1.CC(C)c1cc(-c2cccc(/C=C(/c3ccncc3)C(C)(C)O)c2)c2ncccc2c1.CC(C)c1cc(-c2cccc(/C=C/c3ccncc3)c2)c2ncccc2c1.CC(C)c1cc(-c2cccc(/C=C\c3ccncc3)c2)c2ncccc2c1.CCOC(=O)/C(=C\c1cccc(-c2cc(C(C)C)cc3cccnc23)c1)c1ccncc1
InChIInChI=1S/C35H34N2O4S2.C28H26N2O2.C28H28N2O.2C25H22N2/c1-34(2,22-36)29-18-27-8-5-15-37-33(27)31(19-29)26-7-4-6-24(16-26)17-28(21-42-23-35(13-14-35)20-32(38)39)25-9-11-30(12-10-25)43(3,40)41;1-4-32-28(31)26(21-10-13-29-14-11-21)16-20-7-5-8-22(15-20)25-18-24(19(2)3)17-23-9-6-12-30-27(23)25;1-19(2)24-17-23-9-6-12-30-27(23)25(18-24)22-8-5-7-20(15-22)16-26(28(3,4)31)21-10-13-29-14-11-21;2*1-18(2)23-16-22-7-4-12-27-25(22)24(17-23)21-6-3-5-20(15-21)9-8-19-10-13-26-14-11-19/h4-12,15-19H,13-14,20-21,23H2,1-3H3,(H,38,39);5-19H,4H2,1-3H3;5-19,31H,1-4H3;2*3-18H,1-2H3/b28-17+;2*26-16-;9-8+;9-8-
InChIKeyJPTQHNSKIOCUOL-YZORHRHXSA-N
MW2142.80 g/mol
LogP34.07
Rot. Bonds30

About 2-[1-[[(Z)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enyl]sulfanylmethyl]cyclopropyl]acetic acid;ethyl (Z)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-2-pyridin-4-ylprop-2-enoate;(Z)-2-methyl-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-4-ylbut-3-en-2-ol;6-propan-2-yl-8-[3-[(Z)-2-pyridin-4-ylethenyl]phenyl]quinoline;6-propan-2-yl-8-[3-[(E)-2-pyridin-4-ylethenyl]phenyl]quinoline

2-[1-[[(Z)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enyl]sulfanylmethyl]cyclopropyl]acetic acid;ethyl (Z)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-2-pyridin-4-ylprop-2-enoate;(Z)-2-methyl-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-4-ylbut-3-en-2-ol;6-propan-2-yl-8-[3-[(Z)-2-pyridin-4-ylethenyl]phenyl]quinoline;6-propan-2-yl-8-[3-[(E)-2-pyridin-4-ylethenyl]phenyl]quinoline (PubChem CID 158987646) has the molecular formula C141H132N10O7S2 and a molecular weight of 2142.80 g/mol. Its IUPAC name is 2-[1-[[(Z)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enyl]sulfanylmethyl]cyclopropyl]acetic acid;ethyl (Z)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-2-pyridin-4-ylprop-2-enoate;(Z)-2-methyl-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-4-ylbut-3-en-2-ol;6-propan-2-yl-8-[3-[(Z)-2-pyridin-4-ylethenyl]phenyl]quinoline;6-propan-2-yl-8-[3-[(E)-2-pyridin-4-ylethenyl]phenyl]quinoline.

Molecular Properties

Compound Name2-[1-[[(Z)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enyl]sulfanylmethyl]cyclopropyl]acetic acid;ethyl (Z)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-2-pyridin-4-ylprop-2-enoate;(Z)-2-methyl-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-4-ylbut-3-en-2-ol;6-propan-2-yl-8-[3-[(Z)-2-pyridin-4-ylethenyl]phenyl]quinoline;6-propan-2-yl-8-[3-[(E)-2-pyridin-4-ylethenyl]phenyl]quinoline
PubChem CID158987646
Molecular FormulaC141H132N10O7S2
Molecular Weight2142.80 g/mol
Exact Mass2140.97
IUPAC Name2-[1-[[(Z)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enyl]sulfanylmethyl]cyclopropyl]acetic acid;ethyl (Z)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-2-pyridin-4-ylprop-2-enoate;(Z)-2-methyl-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-4-ylbut-3-en-2-ol;6-propan-2-yl-8-[3-[(Z)-2-pyridin-4-ylethenyl]phenyl]quinoline;6-propan-2-yl-8-[3-[(E)-2-pyridin-4-ylethenyl]phenyl]quinoline
SMILESCC(C)(C#N)c1cc(-c2cccc(/C=C(\CSCC3(CC(=O)O)CC3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1.CC(C)c1cc(-c2cccc(/C=C(/c3ccncc3)C(C)(C)O)c2)c2ncccc2c1.CC(C)c1cc(-c2cccc(/C=C/c3ccncc3)c2)c2ncccc2c1.CC(C)c1cc(-c2cccc(/C=C\c3ccncc3)c2)c2ncccc2c1.CCOC(=O)/C(=C\c1cccc(-c2cc(C(C)C)cc3cccnc23)c1)c1ccncc1
InChIInChI=1S/C35H34N2O4S2.C28H26N2O2.C28H28N2O.2C25H22N2/c1-34(2,22-36)29-18-27-8-5-15-37-33(27)31(19-29)26-7-4-6-24(16-26)17-28(21-42-23-35(13-14-35)20-32(38)39)25-9-11-30(12-10-25)43(3,40)41;1-4-32-28(31)26(21-10-13-29-14-11-21)16-20-7-5-8-22(15-20)25-18-24(19(2)3)17-23-9-6-12-30-27(23)25;1-19(2)24-17-23-9-6-12-30-27(23)25(18-24)22-8-5-7-20(15-22)16-26(28(3,4)31)21-10-13-29-14-11-21;2*1-18(2)23-16-22-7-4-12-27-25(22)24(17-23)21-6-3-5-20(15-21)9-8-19-10-13-26-14-11-19/h4-12,15-19H,13-14,20-21,23H2,1-3H3,(H,38,39);5-19H,4H2,1-3H3;5-19,31H,1-4H3;2*3-18H,1-2H3/b28-17+;2*26-16-;9-8+;9-8-
InChIKeyJPTQHNSKIOCUOL-YZORHRHXSA-N
XLogP34.07
TPSA257.77 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds30
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002142.80
LogP ≤ 534.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-[1-[[(Z)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enyl]sulfanylmethyl]cyclopropyl]acetic acid;ethyl (Z)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-2-pyridin-4-ylprop-2-enoate;(Z)-2-methyl-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-4-ylbut-3-en-2-ol;6-propan-2-yl-8-[3-[(Z)-2-pyridin-4-ylethenyl]phenyl]quinoline;6-propan-2-yl-8-[3-[(E)-2-pyridin-4-ylethenyl]phenyl]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(Z)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enyl]sulfanylmethyl]cyclopropyl]acetic acid;ethyl (Z)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-2-pyridin-4-ylprop-2-enoate;(Z)-2-methyl-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-4-ylbut-3-en-2-ol;6-propan-2-yl-8-[3-[(Z)-2-pyridin-4-ylethenyl]phenyl]quinoline;6-propan-2-yl-8-[3-[(E)-2-pyridin-4-ylethenyl]phenyl]quinoline?
The IUPAC name of 2-[1-[[(Z)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enyl]sulfanylmethyl]cyclopropyl]acetic acid;ethyl (Z)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-2-pyridin-4-ylprop-2-enoate;(Z)-2-methyl-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-4-ylbut-3-en-2-ol;6-propan-2-yl-8-[3-[(Z)-2-pyridin-4-ylethenyl]phenyl]quinoline;6-propan-2-yl-8-[3-[(E)-2-pyridin-4-ylethenyl]phenyl]quinoline (CID 158987646) is 2-[1-[[(Z)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enyl]sulfanylmethyl]cyclopropyl]acetic acid;ethyl (Z)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-2-pyridin-4-ylprop-2-enoate;(Z)-2-methyl-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-4-ylbut-3-en-2-ol;6-propan-2-yl-8-[3-[(Z)-2-pyridin-4-ylethenyl]phenyl]quinoline;6-propan-2-yl-8-[3-[(E)-2-pyridin-4-ylethenyl]phenyl]quinoline.
What is the SMILES notation for 2-[1-[[(Z)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enyl]sulfanylmethyl]cyclopropyl]acetic acid;ethyl (Z)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-2-pyridin-4-ylprop-2-enoate;(Z)-2-methyl-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-4-ylbut-3-en-2-ol;6-propan-2-yl-8-[3-[(Z)-2-pyridin-4-ylethenyl]phenyl]quinoline;6-propan-2-yl-8-[3-[(E)-2-pyridin-4-ylethenyl]phenyl]quinoline?
The canonical SMILES for 2-[1-[[(Z)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enyl]sulfanylmethyl]cyclopropyl]acetic acid;ethyl (Z)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-2-pyridin-4-ylprop-2-enoate;(Z)-2-methyl-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-4-ylbut-3-en-2-ol;6-propan-2-yl-8-[3-[(Z)-2-pyridin-4-ylethenyl]phenyl]quinoline;6-propan-2-yl-8-[3-[(E)-2-pyridin-4-ylethenyl]phenyl]quinoline is CC(C)(C#N)c1cc(-c2cccc(/C=C(\CSCC3(CC(=O)O)CC3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1.CC(C)c1cc(-c2cccc(/C=C(/c3ccncc3)C(C)(C)O)c2)c2ncccc2c1.CC(C)c1cc(-c2cccc(/C=C/c3ccncc3)c2)c2ncccc2c1.CC(C)c1cc(-c2cccc(/C=C\c3ccncc3)c2)c2ncccc2c1.CCOC(=O)/C(=C\c1cccc(-c2cc(C(C)C)cc3cccnc23)c1)c1ccncc1.
What is the InChIKey of 2-[1-[[(Z)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enyl]sulfanylmethyl]cyclopropyl]acetic acid;ethyl (Z)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-2-pyridin-4-ylprop-2-enoate;(Z)-2-methyl-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-4-ylbut-3-en-2-ol;6-propan-2-yl-8-[3-[(Z)-2-pyridin-4-ylethenyl]phenyl]quinoline;6-propan-2-yl-8-[3-[(E)-2-pyridin-4-ylethenyl]phenyl]quinoline?
The InChIKey is JPTQHNSKIOCUOL-YZORHRHXSA-N. The full InChI is InChI=1S/C35H34N2O4S2.C28H26N2O2.C28H28N2O.2C25H22N2/c1-34(2,22-36)29-18-27-8-5-15-37-33(27)31(19-29)26-7-4-6-24(16-26)17-28(21-42-23-35(13-14-35)20-32(38)39)25-9-11-30(12-10-25)43(3,40)41;1-4-32-28(31)26(21-10-13-29-14-11-21)16-20-7-5-8-22(15-20)25-18-24(19(2)3)17-23-9-6-12-30-27(23)25;1-19(2)24-17-23-9-6-12-30-27(23)25(18-24)22-8-5-7-20(15-22)16-26(28(3,4)31)21-10-13-29-14-11-21;2*1-18(2)23-16-22-7-4-12-27-25(22)24(17-23)21-6-3-5-20(15-21)9-8-19-10-13-26-14-11-19/h4-12,15-19H,13-14,20-21,23H2,1-3H3,(H,38,39);5-19H,4H2,1-3H3;5-19,31H,1-4H3;2*3-18H,1-2H3/b28-17+;2*26-16-;9-8+;9-8-.
What are the key properties of 2-[1-[[(Z)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enyl]sulfanylmethyl]cyclopropyl]acetic acid;ethyl (Z)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-2-pyridin-4-ylprop-2-enoate;(Z)-2-methyl-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-4-ylbut-3-en-2-ol;6-propan-2-yl-8-[3-[(Z)-2-pyridin-4-ylethenyl]phenyl]quinoline;6-propan-2-yl-8-[3-[(E)-2-pyridin-4-ylethenyl]phenyl]quinoline?
2-[1-[[(Z)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enyl]sulfanylmethyl]cyclopropyl]acetic acid;ethyl (Z)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-2-pyridin-4-ylprop-2-enoate;(Z)-2-methyl-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-4-ylbut-3-en-2-ol;6-propan-2-yl-8-[3-[(Z)-2-pyridin-4-ylethenyl]phenyl]quinoline;6-propan-2-yl-8-[3-[(E)-2-pyridin-4-ylethenyl]phenyl]quinoline has a molecular weight of 2142.80 g/mol, XLogP of 34.07, 30 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(Z)-3-[3-[6-(2-cyanopropan-2-yl)quinolin-8-yl]phenyl]-2-(4-methylsulfonylphenyl)prop-2-enyl]sulfanylmethyl]cyclopropyl]acetic acid;ethyl (Z)-3-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-2-pyridin-4-ylprop-2-enoate;(Z)-2-methyl-4-[3-(6-propan-2-ylquinolin-8-yl)phenyl]-3-pyridin-4-ylbut-3-en-2-ol;6-propan-2-yl-8-[3-[(Z)-2-pyridin-4-ylethenyl]phenyl]quinoline;6-propan-2-yl-8-[3-[(E)-2-pyridin-4-ylethenyl]phenyl]quinoline is sourced from PubChem (CID 158987646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).