3-cyclohexyl-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(2-morpholin-4-yl-2-oxoethyl)benzoic acid;methyl 3-cyclohexyl-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(2-morpholin-4-yl-2-oxoethyl)benzoate

C67H72N6O8S2 — CID 159083998

IUPAC3-cyclohexyl-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(2-morpholin-4-yl-2-oxoethyl)benzoic acid;methyl 3-cyclohexyl-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(2-morpholin-4-yl-2-oxoethyl)benzoate
SMILESCOC(=O)c1cc(CC(=O)N2CCOCC2)c(-c2ccc3nc(-c4sc(C)nc4C)ccc3c2)c(C2CCCCC2)c1.Cc1nc(C)c(-c2ccc3cc(-c4c(CC(=O)N5CCOCC5)cc(C(=O)O)cc4C4CCCCC4)ccc3n2)s1
InChIInChI=1S/C34H37N3O4S.C33H35N3O4S/c1-21-33(42-22(2)35-21)30-12-9-24-17-25(10-11-29(24)36-30)32-26(20-31(38)37-13-15-41-16-14-37)18-27(34(39)40-3)19-28(32)23-7-5-4-6-8-23;1-20-32(41-21(2)34-20)29-11-8-23-16-24(9-10-28(23)35-29)31-25(19-30(37)36-12-14-40-15-13-36)17-26(33(38)39)18-27(31)22-6-4-3-5-7-22/h9-12,17-19,23H,4-8,13-16,20H2,1-3H3;8-11,16-18,22H,3-7,12-15,19H2,1-2H3,(H,38,39)
InChIKeyKBFBSPDPYZANCO-UHFFFAOYSA-N
MW1153.48 g/mol
LogP13.67
Rot. Bonds12

About 3-cyclohexyl-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(2-morpholin-4-yl-2-oxoethyl)benzoic acid;methyl 3-cyclohexyl-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(2-morpholin-4-yl-2-oxoethyl)benzoate

3-cyclohexyl-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(2-morpholin-4-yl-2-oxoethyl)benzoic acid;methyl 3-cyclohexyl-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(2-morpholin-4-yl-2-oxoethyl)benzoate (PubChem CID 159083998) has the molecular formula C67H72N6O8S2 and a molecular weight of 1153.48 g/mol. Its IUPAC name is 3-cyclohexyl-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(2-morpholin-4-yl-2-oxoethyl)benzoic acid;methyl 3-cyclohexyl-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(2-morpholin-4-yl-2-oxoethyl)benzoate.

Molecular Properties

Compound Name3-cyclohexyl-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(2-morpholin-4-yl-2-oxoethyl)benzoic acid;methyl 3-cyclohexyl-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(2-morpholin-4-yl-2-oxoethyl)benzoate
PubChem CID159083998
Molecular FormulaC67H72N6O8S2
Molecular Weight1153.48 g/mol
Exact Mass1152.49
IUPAC Name3-cyclohexyl-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(2-morpholin-4-yl-2-oxoethyl)benzoic acid;methyl 3-cyclohexyl-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(2-morpholin-4-yl-2-oxoethyl)benzoate
SMILESCOC(=O)c1cc(CC(=O)N2CCOCC2)c(-c2ccc3nc(-c4sc(C)nc4C)ccc3c2)c(C2CCCCC2)c1.Cc1nc(C)c(-c2ccc3cc(-c4c(CC(=O)N5CCOCC5)cc(C(=O)O)cc4C4CCCCC4)ccc3n2)s1
InChIInChI=1S/C34H37N3O4S.C33H35N3O4S/c1-21-33(42-22(2)35-21)30-12-9-24-17-25(10-11-29(24)36-30)32-26(20-31(38)37-13-15-41-16-14-37)18-27(34(39)40-3)19-28(32)23-7-5-4-6-8-23;1-20-32(41-21(2)34-20)29-11-8-23-16-24(9-10-28(23)35-29)31-25(19-30(37)36-12-14-40-15-13-36)17-26(33(38)39)18-27(31)22-6-4-3-5-7-22/h9-12,17-19,23H,4-8,13-16,20H2,1-3H3;8-11,16-18,22H,3-7,12-15,19H2,1-2H3,(H,38,39)
InChIKeyKBFBSPDPYZANCO-UHFFFAOYSA-N
XLogP13.67
TPSA174.24 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001153.48
LogP ≤ 513.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(2-morpholin-4-yl-2-oxoethyl)benzoic acid;methyl 3-cyclohexyl-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(2-morpholin-4-yl-2-oxoethyl)benzoate?
The IUPAC name of 3-cyclohexyl-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(2-morpholin-4-yl-2-oxoethyl)benzoic acid;methyl 3-cyclohexyl-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(2-morpholin-4-yl-2-oxoethyl)benzoate (CID 159083998) is 3-cyclohexyl-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(2-morpholin-4-yl-2-oxoethyl)benzoic acid;methyl 3-cyclohexyl-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(2-morpholin-4-yl-2-oxoethyl)benzoate.
What is the SMILES notation for 3-cyclohexyl-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(2-morpholin-4-yl-2-oxoethyl)benzoic acid;methyl 3-cyclohexyl-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(2-morpholin-4-yl-2-oxoethyl)benzoate?
The canonical SMILES for 3-cyclohexyl-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(2-morpholin-4-yl-2-oxoethyl)benzoic acid;methyl 3-cyclohexyl-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(2-morpholin-4-yl-2-oxoethyl)benzoate is COC(=O)c1cc(CC(=O)N2CCOCC2)c(-c2ccc3nc(-c4sc(C)nc4C)ccc3c2)c(C2CCCCC2)c1.Cc1nc(C)c(-c2ccc3cc(-c4c(CC(=O)N5CCOCC5)cc(C(=O)O)cc4C4CCCCC4)ccc3n2)s1.
What is the InChIKey of 3-cyclohexyl-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(2-morpholin-4-yl-2-oxoethyl)benzoic acid;methyl 3-cyclohexyl-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(2-morpholin-4-yl-2-oxoethyl)benzoate?
The InChIKey is KBFBSPDPYZANCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N3O4S.C33H35N3O4S/c1-21-33(42-22(2)35-21)30-12-9-24-17-25(10-11-29(24)36-30)32-26(20-31(38)37-13-15-41-16-14-37)18-27(34(39)40-3)19-28(32)23-7-5-4-6-8-23;1-20-32(41-21(2)34-20)29-11-8-23-16-24(9-10-28(23)35-29)31-25(19-30(37)36-12-14-40-15-13-36)17-26(33(38)39)18-27(31)22-6-4-3-5-7-22/h9-12,17-19,23H,4-8,13-16,20H2,1-3H3;8-11,16-18,22H,3-7,12-15,19H2,1-2H3,(H,38,39).
What are the key properties of 3-cyclohexyl-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(2-morpholin-4-yl-2-oxoethyl)benzoic acid;methyl 3-cyclohexyl-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(2-morpholin-4-yl-2-oxoethyl)benzoate?
3-cyclohexyl-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(2-morpholin-4-yl-2-oxoethyl)benzoic acid;methyl 3-cyclohexyl-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(2-morpholin-4-yl-2-oxoethyl)benzoate has a molecular weight of 1153.48 g/mol, XLogP of 13.67, 12 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(2-morpholin-4-yl-2-oxoethyl)benzoic acid;methyl 3-cyclohexyl-4-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]-5-(2-morpholin-4-yl-2-oxoethyl)benzoate is sourced from PubChem (CID 159083998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).