[2-[[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl] 3-methoxy-4-methylbenzoate

C23H27N3O5 — CID 9474720

IUPAC[2-[[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl] 3-methoxy-4-methylbenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@H]2CCCO2)ccc1C
InChIInChI=1S/C23H27N3O5/c1-14-7-8-17(10-20(14)29-4)23(28)31-13-21(27)25-22-19(11-24)15(2)16(3)26(22)12-18-6-5-9-30-18/h7-8,10,18H,5-6,9,12-13H2,1-4H3,(H,25,27)/t18-/m1/s1
InChIKeyRBWIGQXSMBFTEN-GOSISDBHSA-N
MW425.49 g/mol
LogP3.27
Rot. Bonds7

About [2-[[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl] 3-methoxy-4-methylbenzoate

[2-[[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl] 3-methoxy-4-methylbenzoate (PubChem CID 9474720) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is [2-[[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl] 3-methoxy-4-methylbenzoate.

Molecular Properties

Compound Name[2-[[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl] 3-methoxy-4-methylbenzoate
PubChem CID9474720
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Name[2-[[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl] 3-methoxy-4-methylbenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@H]2CCCO2)ccc1C
InChIInChI=1S/C23H27N3O5/c1-14-7-8-17(10-20(14)29-4)23(28)31-13-21(27)25-22-19(11-24)15(2)16(3)26(22)12-18-6-5-9-30-18/h7-8,10,18H,5-6,9,12-13H2,1-4H3,(H,25,27)/t18-/m1/s1
InChIKeyRBWIGQXSMBFTEN-GOSISDBHSA-N
XLogP3.27
TPSA102.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl] 3-methoxy-4-methylbenzoate?
The IUPAC name of [2-[[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl] 3-methoxy-4-methylbenzoate (CID 9474720) is [2-[[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl] 3-methoxy-4-methylbenzoate.
What is the SMILES notation for [2-[[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl] 3-methoxy-4-methylbenzoate?
The canonical SMILES for [2-[[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl] 3-methoxy-4-methylbenzoate is COc1cc(C(=O)OCC(=O)Nc2c(C#N)c(C)c(C)n2C[C@H]2CCCO2)ccc1C.
What is the InChIKey of [2-[[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl] 3-methoxy-4-methylbenzoate?
The InChIKey is RBWIGQXSMBFTEN-GOSISDBHSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-14-7-8-17(10-20(14)29-4)23(28)31-13-21(27)25-22-19(11-24)15(2)16(3)26(22)12-18-6-5-9-30-18/h7-8,10,18H,5-6,9,12-13H2,1-4H3,(H,25,27)/t18-/m1/s1.
What are the key properties of [2-[[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl] 3-methoxy-4-methylbenzoate?
[2-[[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl] 3-methoxy-4-methylbenzoate has a molecular weight of 425.49 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-cyano-4,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-2-yl]amino]-2-oxoethyl] 3-methoxy-4-methylbenzoate is sourced from PubChem (CID 9474720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).