3-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]indole-6-carboxylic acid

C40H47N5O3S — CID 11563785

IUPAC3-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]indole-6-carboxylic acid
SMILESCCN(CC)C1CCN(C(=O)Cn2c(-c3ccc4nc(-c5sc(C)nc5C)ccc4c3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1
InChIInChI=1S/C40H47N5O3S/c1-5-43(6-2)31-18-20-44(21-19-31)36(46)24-45-35-23-30(40(47)48)12-15-32(35)37(27-10-8-7-9-11-27)38(45)29-14-16-33-28(22-29)13-17-34(42-33)39-25(3)41-26(4)49-39/h12-17,22-23,27,31H,5-11,18-21,24H2,1-4H3,(H,47,48)
InChIKeyTXPVXTVNMJBEGB-UHFFFAOYSA-N
MW677.92 g/mol
LogP8.68
Rot. Bonds9

About 3-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]indole-6-carboxylic acid

3-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]indole-6-carboxylic acid (PubChem CID 11563785) has the molecular formula C40H47N5O3S and a molecular weight of 677.92 g/mol. Its IUPAC name is 3-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]indole-6-carboxylic acid.

Molecular Properties

Compound Name3-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]indole-6-carboxylic acid
PubChem CID11563785
Molecular FormulaC40H47N5O3S
Molecular Weight677.92 g/mol
Exact Mass677.34
IUPAC Name3-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]indole-6-carboxylic acid
SMILESCCN(CC)C1CCN(C(=O)Cn2c(-c3ccc4nc(-c5sc(C)nc5C)ccc4c3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1
InChIInChI=1S/C40H47N5O3S/c1-5-43(6-2)31-18-20-44(21-19-31)36(46)24-45-35-23-30(40(47)48)12-15-32(35)37(27-10-8-7-9-11-27)38(45)29-14-16-33-28(22-29)13-17-34(42-33)39-25(3)41-26(4)49-39/h12-17,22-23,27,31H,5-11,18-21,24H2,1-4H3,(H,47,48)
InChIKeyTXPVXTVNMJBEGB-UHFFFAOYSA-N
XLogP8.68
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.92
LogP ≤ 58.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]indole-6-carboxylic acid?
The IUPAC name of 3-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]indole-6-carboxylic acid (CID 11563785) is 3-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]indole-6-carboxylic acid.
What is the SMILES notation for 3-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]indole-6-carboxylic acid?
The canonical SMILES for 3-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]indole-6-carboxylic acid is CCN(CC)C1CCN(C(=O)Cn2c(-c3ccc4nc(-c5sc(C)nc5C)ccc4c3)c(C3CCCCC3)c3ccc(C(=O)O)cc32)CC1.
What is the InChIKey of 3-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]indole-6-carboxylic acid?
The InChIKey is TXPVXTVNMJBEGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N5O3S/c1-5-43(6-2)31-18-20-44(21-19-31)36(46)24-45-35-23-30(40(47)48)12-15-32(35)37(27-10-8-7-9-11-27)38(45)29-14-16-33-28(22-29)13-17-34(42-33)39-25(3)41-26(4)49-39/h12-17,22-23,27,31H,5-11,18-21,24H2,1-4H3,(H,47,48).
What are the key properties of 3-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]indole-6-carboxylic acid?
3-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]indole-6-carboxylic acid has a molecular weight of 677.92 g/mol, XLogP of 8.68, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-2-[2-(2,4-dimethyl-1,3-thiazol-5-yl)quinolin-6-yl]indole-6-carboxylic acid is sourced from PubChem (CID 11563785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).