(E)-3-[4-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-5-[2-(2,5-dimethylthiophen-3-yl)quinolin-6-yl]-3-ethylpyrrol-2-yl]-2-methylprop-2-enoic acid

C42H54N4O3S — CID 71131157

IUPAC(E)-3-[4-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-5-[2-(2,5-dimethylthiophen-3-yl)quinolin-6-yl]-3-ethylpyrrol-2-yl]-2-methylprop-2-enoic acid
SMILESCCc1c(C2CCCCC2)c(-c2ccc3nc(-c4cc(C)sc4C)ccc3c2)n(CC(=O)N2CCC(N(CC)CC)CC2)c1/C=C(\C)C(=O)O
InChIInChI=1S/C42H54N4O3S/c1-7-34-38(23-27(4)42(48)49)46(26-39(47)45-21-19-33(20-22-45)44(8-2)9-3)41(40(34)30-13-11-10-12-14-30)32-16-17-36-31(25-32)15-18-37(43-36)35-24-28(5)50-29(35)6/h15-18,23-25,30,33H,7-14,19-22,26H2,1-6H3,(H,48,49)/b27-23+
InChIKeyJQBXIWKGBAQLRG-SLEBQGDGSA-N
MW694.99 g/mol
LogP9.48
Rot. Bonds11

About (E)-3-[4-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-5-[2-(2,5-dimethylthiophen-3-yl)quinolin-6-yl]-3-ethylpyrrol-2-yl]-2-methylprop-2-enoic acid

(E)-3-[4-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-5-[2-(2,5-dimethylthiophen-3-yl)quinolin-6-yl]-3-ethylpyrrol-2-yl]-2-methylprop-2-enoic acid (PubChem CID 71131157) has the molecular formula C42H54N4O3S and a molecular weight of 694.99 g/mol. Its IUPAC name is (E)-3-[4-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-5-[2-(2,5-dimethylthiophen-3-yl)quinolin-6-yl]-3-ethylpyrrol-2-yl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-5-[2-(2,5-dimethylthiophen-3-yl)quinolin-6-yl]-3-ethylpyrrol-2-yl]-2-methylprop-2-enoic acid
PubChem CID71131157
Molecular FormulaC42H54N4O3S
Molecular Weight694.99 g/mol
Exact Mass694.39
IUPAC Name(E)-3-[4-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-5-[2-(2,5-dimethylthiophen-3-yl)quinolin-6-yl]-3-ethylpyrrol-2-yl]-2-methylprop-2-enoic acid
SMILESCCc1c(C2CCCCC2)c(-c2ccc3nc(-c4cc(C)sc4C)ccc3c2)n(CC(=O)N2CCC(N(CC)CC)CC2)c1/C=C(\C)C(=O)O
InChIInChI=1S/C42H54N4O3S/c1-7-34-38(23-27(4)42(48)49)46(26-39(47)45-21-19-33(20-22-45)44(8-2)9-3)41(40(34)30-13-11-10-12-14-30)32-16-17-36-31(25-32)15-18-37(43-36)35-24-28(5)50-29(35)6/h15-18,23-25,30,33H,7-14,19-22,26H2,1-6H3,(H,48,49)/b27-23+
InChIKeyJQBXIWKGBAQLRG-SLEBQGDGSA-N
XLogP9.48
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.99
LogP ≤ 59.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[4-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-5-[2-(2,5-dimethylthiophen-3-yl)quinolin-6-yl]-3-ethylpyrrol-2-yl]-2-methylprop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-5-[2-(2,5-dimethylthiophen-3-yl)quinolin-6-yl]-3-ethylpyrrol-2-yl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[4-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-5-[2-(2,5-dimethylthiophen-3-yl)quinolin-6-yl]-3-ethylpyrrol-2-yl]-2-methylprop-2-enoic acid (CID 71131157) is (E)-3-[4-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-5-[2-(2,5-dimethylthiophen-3-yl)quinolin-6-yl]-3-ethylpyrrol-2-yl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-5-[2-(2,5-dimethylthiophen-3-yl)quinolin-6-yl]-3-ethylpyrrol-2-yl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-5-[2-(2,5-dimethylthiophen-3-yl)quinolin-6-yl]-3-ethylpyrrol-2-yl]-2-methylprop-2-enoic acid is CCc1c(C2CCCCC2)c(-c2ccc3nc(-c4cc(C)sc4C)ccc3c2)n(CC(=O)N2CCC(N(CC)CC)CC2)c1/C=C(\C)C(=O)O.
What is the InChIKey of (E)-3-[4-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-5-[2-(2,5-dimethylthiophen-3-yl)quinolin-6-yl]-3-ethylpyrrol-2-yl]-2-methylprop-2-enoic acid?
The InChIKey is JQBXIWKGBAQLRG-SLEBQGDGSA-N. The full InChI is InChI=1S/C42H54N4O3S/c1-7-34-38(23-27(4)42(48)49)46(26-39(47)45-21-19-33(20-22-45)44(8-2)9-3)41(40(34)30-13-11-10-12-14-30)32-16-17-36-31(25-32)15-18-37(43-36)35-24-28(5)50-29(35)6/h15-18,23-25,30,33H,7-14,19-22,26H2,1-6H3,(H,48,49)/b27-23+.
What are the key properties of (E)-3-[4-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-5-[2-(2,5-dimethylthiophen-3-yl)quinolin-6-yl]-3-ethylpyrrol-2-yl]-2-methylprop-2-enoic acid?
(E)-3-[4-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-5-[2-(2,5-dimethylthiophen-3-yl)quinolin-6-yl]-3-ethylpyrrol-2-yl]-2-methylprop-2-enoic acid has a molecular weight of 694.99 g/mol, XLogP of 9.48, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-cyclohexyl-1-[2-[4-(diethylamino)piperidin-1-yl]-2-oxoethyl]-5-[2-(2,5-dimethylthiophen-3-yl)quinolin-6-yl]-3-ethylpyrrol-2-yl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 71131157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).