methyl 4-[4-(cyclopentanecarbonylamino)-3-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

C21H27N3O5 — CID 168561398

IUPACmethyl 4-[4-(cyclopentanecarbonylamino)-3-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(NC(=O)C3CCCC3)c(C)c2)C(=O)N(CCO)C1
InChIInChI=1S/C21H27N3O5/c1-13-11-15(7-8-17(13)23-19(26)14-5-3-4-6-14)22-18-16(21(28)29-2)12-24(9-10-25)20(18)27/h7-8,11,14,22,25H,3-6,9-10,12H2,1-2H3,(H,23,26)
InChIKeyCKVVWFXCVFKQAZ-UHFFFAOYSA-N
MW401.46 g/mol
LogP1.80
Rot. Bonds7

About methyl 4-[4-(cyclopentanecarbonylamino)-3-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate

methyl 4-[4-(cyclopentanecarbonylamino)-3-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168561398) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is methyl 4-[4-(cyclopentanecarbonylamino)-3-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(cyclopentanecarbonylamino)-3-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168561398
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Namemethyl 4-[4-(cyclopentanecarbonylamino)-3-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(NC(=O)C3CCCC3)c(C)c2)C(=O)N(CCO)C1
InChIInChI=1S/C21H27N3O5/c1-13-11-15(7-8-17(13)23-19(26)14-5-3-4-6-14)22-18-16(21(28)29-2)12-24(9-10-25)20(18)27/h7-8,11,14,22,25H,3-6,9-10,12H2,1-2H3,(H,23,26)
InChIKeyCKVVWFXCVFKQAZ-UHFFFAOYSA-N
XLogP1.80
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 4-[4-(cyclopentanecarbonylamino)-3-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 4-[3-(cyclopentanecarbonylamino)-4-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565205
methyl 4-[5-(cyclopentanecarbonylamino)-2-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565497
methyl 4-[3-(2,2-difluorocyclopropyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562747
methyl 4-(2-hydroxy-3,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565831
methyl 1-(2-hydroxyethyl)-4-[4-methoxy-3-(propanoylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565501
methyl 4-(4-amino-3-chloroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561679
methyl 1-(2-hydroxyethyl)-4-[(7-methyl-2,3-dioxo-1,4-dihydroquinoxalin-6-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565234
methyl 1-(2-hydroxyethyl)-4-(4-nitroanilino)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560937
methyl 1-(2-hydroxyethyl)-5-oxo-4-(6,7,8,9-tetrahydrodibenzofuran-2-ylamino)-2H-pyrrole-3-carboxylate
CID 168565424
4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-methoxybenzoic acid
CID 168565224
methyl 1-(2-hydroxyethyl)-4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168564788
methyl 4-[2-(cyclopropylmethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563045

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(cyclopentanecarbonylamino)-3-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[4-(cyclopentanecarbonylamino)-3-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168561398) is methyl 4-[4-(cyclopentanecarbonylamino)-3-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[4-(cyclopentanecarbonylamino)-3-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[4-(cyclopentanecarbonylamino)-3-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc(NC(=O)C3CCCC3)c(C)c2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-[4-(cyclopentanecarbonylamino)-3-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is CKVVWFXCVFKQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-13-11-15(7-8-17(13)23-19(26)14-5-3-4-6-14)22-18-16(21(28)29-2)12-24(9-10-25)20(18)27/h7-8,11,14,22,25H,3-6,9-10,12H2,1-2H3,(H,23,26).
What are the key properties of methyl 4-[4-(cyclopentanecarbonylamino)-3-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[4-(cyclopentanecarbonylamino)-3-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 1.80, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(cyclopentanecarbonylamino)-3-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168561398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).