methyl 1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[2-(6-methoxyquinolin-4-yl)ethylamino]pyrrolidine-3-carboxylate

C27H29F2N3O3 — CID 11352113

IUPACmethyl 1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[2-(6-methoxyquinolin-4-yl)ethylamino]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1(NCCc2ccnc3ccc(OC)cc23)CCN(C/C=C/c2cc(F)ccc2F)C1
InChIInChI=1S/C27H29F2N3O3/c1-34-22-6-8-25-23(17-22)19(9-12-30-25)10-13-31-27(26(33)35-2)11-15-32(18-27)14-3-4-20-16-21(28)5-7-24(20)29/h3-9,12,16-17,31H,10-11,13-15,18H2,1-2H3/b4-3+
InChIKeyFPKHOBTUOYZRDQ-ONEGZZNKSA-N
MW481.54 g/mol
LogP3.98
Rot. Bonds9

About methyl 1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[2-(6-methoxyquinolin-4-yl)ethylamino]pyrrolidine-3-carboxylate

methyl 1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[2-(6-methoxyquinolin-4-yl)ethylamino]pyrrolidine-3-carboxylate (PubChem CID 11352113) has the molecular formula C27H29F2N3O3 and a molecular weight of 481.54 g/mol. Its IUPAC name is methyl 1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[2-(6-methoxyquinolin-4-yl)ethylamino]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[2-(6-methoxyquinolin-4-yl)ethylamino]pyrrolidine-3-carboxylate
PubChem CID11352113
Molecular FormulaC27H29F2N3O3
Molecular Weight481.54 g/mol
Exact Mass481.22
IUPAC Namemethyl 1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[2-(6-methoxyquinolin-4-yl)ethylamino]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1(NCCc2ccnc3ccc(OC)cc23)CCN(C/C=C/c2cc(F)ccc2F)C1
InChIInChI=1S/C27H29F2N3O3/c1-34-22-6-8-25-23(17-22)19(9-12-30-25)10-13-31-27(26(33)35-2)11-15-32(18-27)14-3-4-20-16-21(28)5-7-24(20)29/h3-9,12,16-17,31H,10-11,13-15,18H2,1-2H3/b4-3+
InChIKeyFPKHOBTUOYZRDQ-ONEGZZNKSA-N
XLogP3.98
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.54
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[2-(3-fluoro-6-methoxyquinolin-4-yl)ethylamino]pyrrolidin-3-yl]methanol
CID 11271385
[1-[2-(6-methoxyquinolin-4-yl)ethyl]piperidin-4-yl] N-[2-(2,5-difluorophenyl)ethenyl]carbamate
CID 68569352
N-[2-(2,5-difluorophenyl)ethenyl]-1-[2-(6-methoxyquinolin-4-yl)ethyl]piperidine-4-carboxamide
CID 66921350
1-[3-(2,5-difluorophenyl)prop-2-enyl]-3-[3-(3-fluoro-6-methoxyquinolin-2-yl)-3-hydroxypropyl]pyrrolidine-3-carboxylic acid
CID 91551350
2-[(2R,3R,6R)-3-[[(E)-3-(2,5-difluorophenyl)prop-2-enyl]amino]-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-2-yl]acetic acid;dihydrochloride
CID 69184699
N-[2-(6-methoxyquinolin-4-yl)ethyl]cyclopropanecarboxamide
CID 19709964
4-[3-(3-fluoro-6-methoxyquinolin-4-yl)propyl]-1-[(E)-3-(2,3,5-trifluorophenyl)prop-2-enyl]piperidine-4-carboxylic acid
CID 22469410
3-(6-methoxyquinolin-4-yl)propanal
CID 10751165
tert-butyl N-[(2R,3R,6R)-2-(2-amino-2-oxoethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate
CID 88546190
tert-butyl N-[(2R,3R,6R)-2-(cyanomethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[3-(2,5-difluorophenyl)prop-2-enyl]carbamate
CID 69182759
tert-butyl N-[(2S,3R,6S)-2-(cyanomethyl)-6-[2-(6-methoxyquinolin-4-yl)ethyl]oxan-3-yl]-N-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]carbamate
CID 69182757
2-[(3R,4R)-1-[4-(4-fluorophenyl)butyl]-4-[3-(6-methoxyquinolin-4-yl)propyl]piperidin-3-yl]acetic acid
CID 70175251

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[2-(6-methoxyquinolin-4-yl)ethylamino]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[2-(6-methoxyquinolin-4-yl)ethylamino]pyrrolidine-3-carboxylate (CID 11352113) is methyl 1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[2-(6-methoxyquinolin-4-yl)ethylamino]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[2-(6-methoxyquinolin-4-yl)ethylamino]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[2-(6-methoxyquinolin-4-yl)ethylamino]pyrrolidine-3-carboxylate is COC(=O)C1(NCCc2ccnc3ccc(OC)cc23)CCN(C/C=C/c2cc(F)ccc2F)C1.
What is the InChIKey of methyl 1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[2-(6-methoxyquinolin-4-yl)ethylamino]pyrrolidine-3-carboxylate?
The InChIKey is FPKHOBTUOYZRDQ-ONEGZZNKSA-N. The full InChI is InChI=1S/C27H29F2N3O3/c1-34-22-6-8-25-23(17-22)19(9-12-30-25)10-13-31-27(26(33)35-2)11-15-32(18-27)14-3-4-20-16-21(28)5-7-24(20)29/h3-9,12,16-17,31H,10-11,13-15,18H2,1-2H3/b4-3+.
What are the key properties of methyl 1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[2-(6-methoxyquinolin-4-yl)ethylamino]pyrrolidine-3-carboxylate?
methyl 1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[2-(6-methoxyquinolin-4-yl)ethylamino]pyrrolidine-3-carboxylate has a molecular weight of 481.54 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(E)-3-(2,5-difluorophenyl)prop-2-enyl]-3-[2-(6-methoxyquinolin-4-yl)ethylamino]pyrrolidine-3-carboxylate is sourced from PubChem (CID 11352113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).