methyl 5-[[[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]-methylamino]methyl]-2-methylfuran-3-carboxylate

C23H30N4O4 — CID 78836293

IUPACmethyl 5-[[[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]-methylamino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN(C)CC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCC2)oc1C
InChIInChI=1S/C23H30N4O4/c1-14-15(2)27(17-8-6-7-9-17)22(20(14)11-24)25-21(28)13-26(4)12-18-10-19(16(3)31-18)23(29)30-5/h10,17H,6-9,12-13H2,1-5H3,(H,25,28)
InChIKeyKSSOECNRSZAEBM-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.85
Rot. Bonds7

About methyl 5-[[[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]-methylamino]methyl]-2-methylfuran-3-carboxylate

methyl 5-[[[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]-methylamino]methyl]-2-methylfuran-3-carboxylate (PubChem CID 78836293) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is methyl 5-[[[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]-methylamino]methyl]-2-methylfuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]-methylamino]methyl]-2-methylfuran-3-carboxylate
PubChem CID78836293
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Namemethyl 5-[[[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]-methylamino]methyl]-2-methylfuran-3-carboxylate
SMILESCOC(=O)c1cc(CN(C)CC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCC2)oc1C
InChIInChI=1S/C23H30N4O4/c1-14-15(2)27(17-8-6-7-9-17)22(20(14)11-24)25-21(28)13-26(4)12-18-10-19(16(3)31-18)23(29)30-5/h10,17H,6-9,12-13H2,1-5H3,(H,25,28)
InChIKeyKSSOECNRSZAEBM-UHFFFAOYSA-N
XLogP3.85
TPSA100.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]-methylamino]methyl]-2-methylfuran-3-carboxylate?
The IUPAC name of methyl 5-[[[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]-methylamino]methyl]-2-methylfuran-3-carboxylate (CID 78836293) is methyl 5-[[[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]-methylamino]methyl]-2-methylfuran-3-carboxylate.
What is the SMILES notation for methyl 5-[[[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]-methylamino]methyl]-2-methylfuran-3-carboxylate?
The canonical SMILES for methyl 5-[[[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]-methylamino]methyl]-2-methylfuran-3-carboxylate is COC(=O)c1cc(CN(C)CC(=O)Nc2c(C#N)c(C)c(C)n2C2CCCC2)oc1C.
What is the InChIKey of methyl 5-[[[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]-methylamino]methyl]-2-methylfuran-3-carboxylate?
The InChIKey is KSSOECNRSZAEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-14-15(2)27(17-8-6-7-9-17)22(20(14)11-24)25-21(28)13-26(4)12-18-10-19(16(3)31-18)23(29)30-5/h10,17H,6-9,12-13H2,1-5H3,(H,25,28).
What are the key properties of methyl 5-[[[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]-methylamino]methyl]-2-methylfuran-3-carboxylate?
methyl 5-[[[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]-methylamino]methyl]-2-methylfuran-3-carboxylate has a molecular weight of 426.52 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[[2-[(3-cyano-1-cyclopentyl-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]-methylamino]methyl]-2-methylfuran-3-carboxylate is sourced from PubChem (CID 78836293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).