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

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Related Compounds

CID 50963383
CID 50963383
CID 57907618
CID 57907618
CID 76637902
CID 76637902
CID 126500883
CID 126500883
CID 142034218
CID 142034218
CID 142034250
CID 142034250
CID 142196399
CID 142196399
CID 156048485
CID 156048485
CID 164110830
CID 164110830
CID 169936183
CID 169936183
CID 62011317
CID 62011317
CID 62027856
CID 62027856

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).