(E)-3-[4-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrol-2-yl]prop-2-enoic acid

C34H34FN3O4 — CID 15987200

IUPAC(E)-3-[4-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(C2CCCCC2)c(-c2ccc3nc(-c4ccc(F)cc4)ccc3c2)n1CC(=O)N1CCOCC1
InChIInChI=1S/C34H34FN3O4/c35-27-10-6-24(7-11-27)30-13-8-25-20-26(9-14-31(25)36-30)34-29(23-4-2-1-3-5-23)21-28(12-15-33(40)41)38(34)22-32(39)37-16-18-42-19-17-37/h6-15,20-21,23H,1-5,16-19,22H2,(H,40,41)/b15-12+
InChIKeyISLMHKDKXXHINN-NTCAYCPXSA-N
MW567.66 g/mol
LogP6.51
Rot. Bonds7

About (E)-3-[4-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrol-2-yl]prop-2-enoic acid

(E)-3-[4-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrol-2-yl]prop-2-enoic acid (PubChem CID 15987200) has the molecular formula C34H34FN3O4 and a molecular weight of 567.66 g/mol. Its IUPAC name is (E)-3-[4-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrol-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrol-2-yl]prop-2-enoic acid
PubChem CID15987200
Molecular FormulaC34H34FN3O4
Molecular Weight567.66 g/mol
Exact Mass567.25
IUPAC Name(E)-3-[4-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrol-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(C2CCCCC2)c(-c2ccc3nc(-c4ccc(F)cc4)ccc3c2)n1CC(=O)N1CCOCC1
InChIInChI=1S/C34H34FN3O4/c35-27-10-6-24(7-11-27)30-13-8-25-20-26(9-14-31(25)36-30)34-29(23-4-2-1-3-5-23)21-28(12-15-33(40)41)38(34)22-32(39)37-16-18-42-19-17-37/h6-15,20-21,23H,1-5,16-19,22H2,(H,40,41)/b15-12+
InChIKeyISLMHKDKXXHINN-NTCAYCPXSA-N
XLogP6.51
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.66
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrol-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrol-2-yl]prop-2-enoic acid (CID 15987200) is (E)-3-[4-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrol-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrol-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrol-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1cc(C2CCCCC2)c(-c2ccc3nc(-c4ccc(F)cc4)ccc3c2)n1CC(=O)N1CCOCC1.
What is the InChIKey of (E)-3-[4-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrol-2-yl]prop-2-enoic acid?
The InChIKey is ISLMHKDKXXHINN-NTCAYCPXSA-N. The full InChI is InChI=1S/C34H34FN3O4/c35-27-10-6-24(7-11-27)30-13-8-25-20-26(9-14-31(25)36-30)34-29(23-4-2-1-3-5-23)21-28(12-15-33(40)41)38(34)22-32(39)37-16-18-42-19-17-37/h6-15,20-21,23H,1-5,16-19,22H2,(H,40,41)/b15-12+.
What are the key properties of (E)-3-[4-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrol-2-yl]prop-2-enoic acid?
(E)-3-[4-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrol-2-yl]prop-2-enoic acid has a molecular weight of 567.66 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-cyclohexyl-5-[2-(4-fluorophenyl)quinolin-6-yl]-1-(2-morpholin-4-yl-2-oxoethyl)pyrrol-2-yl]prop-2-enoic acid is sourced from PubChem (CID 15987200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).