methyl (4Z,5E)-4-ethylidene-1-[2-(4-methylpiperazin-1-yl)acetyl]-5-prop-2-enylidenepyrrolidine-2-carboxylate

C18H27N3O3 — CID 142034219

IUPACmethyl (4Z,5E)-4-ethylidene-1-[2-(4-methylpiperazin-1-yl)acetyl]-5-prop-2-enylidenepyrrolidine-2-carboxylate
SMILESC=C/C=C1C(=C/C)\CC(C(=O)OC)N\1C(=O)CN1CCN(C)CC1
InChIInChI=1S/C18H27N3O3/c1-5-7-15-14(6-2)12-16(18(23)24-4)21(15)17(22)13-20-10-8-19(3)9-11-20/h5-7,16H,1,8-13H2,2-4H3/b14-6-,15-7+
InChIKeyPCISKFLOOAYCTP-GEMWTQJRSA-N
MW333.43 g/mol
LogP1.02
Rot. Bonds4

About methyl (4Z,5E)-4-ethylidene-1-[2-(4-methylpiperazin-1-yl)acetyl]-5-prop-2-enylidenepyrrolidine-2-carboxylate

methyl (4Z,5E)-4-ethylidene-1-[2-(4-methylpiperazin-1-yl)acetyl]-5-prop-2-enylidenepyrrolidine-2-carboxylate (PubChem CID 142034219) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is methyl (4Z,5E)-4-ethylidene-1-[2-(4-methylpiperazin-1-yl)acetyl]-5-prop-2-enylidenepyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (4Z,5E)-4-ethylidene-1-[2-(4-methylpiperazin-1-yl)acetyl]-5-prop-2-enylidenepyrrolidine-2-carboxylate
PubChem CID142034219
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Namemethyl (4Z,5E)-4-ethylidene-1-[2-(4-methylpiperazin-1-yl)acetyl]-5-prop-2-enylidenepyrrolidine-2-carboxylate
SMILESC=C/C=C1C(=C/C)\CC(C(=O)OC)N\1C(=O)CN1CCN(C)CC1
InChIInChI=1S/C18H27N3O3/c1-5-7-15-14(6-2)12-16(18(23)24-4)21(15)17(22)13-20-10-8-19(3)9-11-20/h5-7,16H,1,8-13H2,2-4H3/b14-6-,15-7+
InChIKeyPCISKFLOOAYCTP-GEMWTQJRSA-N
XLogP1.02
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (4Z,5E)-4-ethylidene-1-[2-(4-methylpiperazin-1-yl)acetyl]-5-prop-2-enylidenepyrrolidine-2-carboxylate with MolForge

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Related Compounds

methyl (2S,4R)-4-(dimethylamino)-1-[(6-isopropyl-1-methyl-2-oxo-1,2-dihydropyridin-3-yl)carbonyl]pyrrolidine-2-carboxylate
CID 50963383
Methyl(3S)-5-oxo-1,2,3,5-tetrahydroindolizine-3-carboxylate
CID 57907618
methyl 5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate
CID 76637902
ethyl 7-methyl-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate
CID 126500883
ethane;methyl (4Z,5E)-4-ethylidene-1-[2-(4-methylpiperazin-1-yl)acetyl]-5-prop-2-enylidenepyrrolidine-2-carboxylate
CID 142034218
(4Z,5E)-4,5-di(ethylidene)-1-[2-(4-methylpiperazin-1-yl)acetyl]pyrrolidine-2-carboxylic acid;ethane
CID 142034250
ethane;methyl (4Z,5E)-1-acetyl-4,5-di(ethylidene)pyrrolidine-2-carboxylate
CID 142196399
[(4Z)-4-ethylidene-2-methyl-5-methylidene-1-propan-2-ylpyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 156048485
Methyl 1-[2-[cyclohexa-2,4-dien-1-ylmethyl(methyl)amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 164110830
Methyl 7-methyl-1-methylidene-5-oxo-2,3-dihydroindolizine-3-carboxylate
CID 169936183
methyl 8-[2-(dimethylamino)ethyl]-7-methyl-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate
CID 178616469
methyl 7-methyl-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate
CID 178616502

Frequently Asked Questions

What is the IUPAC name of methyl (4Z,5E)-4-ethylidene-1-[2-(4-methylpiperazin-1-yl)acetyl]-5-prop-2-enylidenepyrrolidine-2-carboxylate?
The IUPAC name of methyl (4Z,5E)-4-ethylidene-1-[2-(4-methylpiperazin-1-yl)acetyl]-5-prop-2-enylidenepyrrolidine-2-carboxylate (CID 142034219) is methyl (4Z,5E)-4-ethylidene-1-[2-(4-methylpiperazin-1-yl)acetyl]-5-prop-2-enylidenepyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (4Z,5E)-4-ethylidene-1-[2-(4-methylpiperazin-1-yl)acetyl]-5-prop-2-enylidenepyrrolidine-2-carboxylate?
The canonical SMILES for methyl (4Z,5E)-4-ethylidene-1-[2-(4-methylpiperazin-1-yl)acetyl]-5-prop-2-enylidenepyrrolidine-2-carboxylate is C=C/C=C1C(=C/C)\CC(C(=O)OC)N\1C(=O)CN1CCN(C)CC1.
What is the InChIKey of methyl (4Z,5E)-4-ethylidene-1-[2-(4-methylpiperazin-1-yl)acetyl]-5-prop-2-enylidenepyrrolidine-2-carboxylate?
The InChIKey is PCISKFLOOAYCTP-GEMWTQJRSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-5-7-15-14(6-2)12-16(18(23)24-4)21(15)17(22)13-20-10-8-19(3)9-11-20/h5-7,16H,1,8-13H2,2-4H3/b14-6-,15-7+.
What are the key properties of methyl (4Z,5E)-4-ethylidene-1-[2-(4-methylpiperazin-1-yl)acetyl]-5-prop-2-enylidenepyrrolidine-2-carboxylate?
methyl (4Z,5E)-4-ethylidene-1-[2-(4-methylpiperazin-1-yl)acetyl]-5-prop-2-enylidenepyrrolidine-2-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z,5E)-4-ethylidene-1-[2-(4-methylpiperazin-1-yl)acetyl]-5-prop-2-enylidenepyrrolidine-2-carboxylate is sourced from PubChem (CID 142034219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).