methyl 4-[2-butyl-4-carbamoyl-5-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]benzoate

C25H35N3O4 — CID 3854944

IUPACmethyl 4-[2-butyl-4-carbamoyl-5-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]benzoate
SMILESCCCCc1c(-c2ccc(C(=O)OC)cc2)c(C(N)=O)c(C)n1CCCN1CCOCC1
InChIInChI=1S/C25H35N3O4/c1-4-5-7-21-23(19-8-10-20(11-9-19)25(30)31-3)22(24(26)29)18(2)28(21)13-6-12-27-14-16-32-17-15-27/h8-11H,4-7,12-17H2,1-3H3,(H2,26,29)
InChIKeyWEBNGYXRFXFGRV-UHFFFAOYSA-N
MW441.57 g/mol
LogP3.41
Rot. Bonds10

About methyl 4-[2-butyl-4-carbamoyl-5-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]benzoate

methyl 4-[2-butyl-4-carbamoyl-5-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]benzoate (PubChem CID 3854944) has the molecular formula C25H35N3O4 and a molecular weight of 441.57 g/mol. Its IUPAC name is methyl 4-[2-butyl-4-carbamoyl-5-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-butyl-4-carbamoyl-5-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]benzoate
PubChem CID3854944
Molecular FormulaC25H35N3O4
Molecular Weight441.57 g/mol
Exact Mass441.26
IUPAC Namemethyl 4-[2-butyl-4-carbamoyl-5-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]benzoate
SMILESCCCCc1c(-c2ccc(C(=O)OC)cc2)c(C(N)=O)c(C)n1CCCN1CCOCC1
InChIInChI=1S/C25H35N3O4/c1-4-5-7-21-23(19-8-10-20(11-9-19)25(30)31-3)22(24(26)29)18(2)28(21)13-6-12-27-14-16-32-17-15-27/h8-11H,4-7,12-17H2,1-3H3,(H2,26,29)
InChIKeyWEBNGYXRFXFGRV-UHFFFAOYSA-N
XLogP3.41
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.57
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-butyl-2-methyl-1-(3-morpholin-4-ylpropyl)-4-phenylpyrrole-3-carboxamide
CID 3861344
4-[4-(dimethylamino)phenyl]-2-methyl-1-(3-morpholin-4-ylpropyl)-5-pentylpyrrole-3-carboxamide
CID 3666934
methyl 4-(1-butyl-4-carbamoyl-5-methyl-2-propylpyrrol-3-yl)benzoate
CID 3578013
4-(3-hydroxyphenyl)-2-methyl-1-(3-morpholin-4-ylpropyl)-5-pentylpyrrole-3-carboxamide
CID 3480119
methyl 4-(4-carbamoyl-2-ethyl-5-methyl-1-propylpyrrol-3-yl)benzoate
CID 3719108
methyl 4-[4-carbamoyl-2-ethyl-1-(3-hydroxypropyl)-5-methylpyrrol-3-yl]benzoate
CID 3781922
5-butyl-2-methyl-1-(3-morpholin-4-ylpropyl)-4-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 4585564
4-(3-fluorophenyl)-2-methyl-1-(3-morpholin-4-ylpropyl)-5-propylpyrrole-3-carboxamide
CID 3746110
1,5-dibutyl-4-(4-methoxyphenyl)-2-methylpyrrole-3-carboxamide
CID 3748137
5-ethyl-4-(3-hydroxyphenyl)-2-methyl-1-(3-morpholin-4-ylpropyl)pyrrole-3-carboxamide
CID 3608616
methyl 4-(1-benzyl-4-carbamoyl-5-methyl-2-pentylpyrrol-3-yl)benzoate
CID 3740968
2-methyl-4-(4-methylphenyl)-5-pentyl-1-(2-piperidin-1-ylethyl)pyrrole-3-carboxamide
CID 3758557

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-butyl-4-carbamoyl-5-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]benzoate?
The IUPAC name of methyl 4-[2-butyl-4-carbamoyl-5-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]benzoate (CID 3854944) is methyl 4-[2-butyl-4-carbamoyl-5-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[2-butyl-4-carbamoyl-5-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]benzoate?
The canonical SMILES for methyl 4-[2-butyl-4-carbamoyl-5-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]benzoate is CCCCc1c(-c2ccc(C(=O)OC)cc2)c(C(N)=O)c(C)n1CCCN1CCOCC1.
What is the InChIKey of methyl 4-[2-butyl-4-carbamoyl-5-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]benzoate?
The InChIKey is WEBNGYXRFXFGRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4/c1-4-5-7-21-23(19-8-10-20(11-9-19)25(30)31-3)22(24(26)29)18(2)28(21)13-6-12-27-14-16-32-17-15-27/h8-11H,4-7,12-17H2,1-3H3,(H2,26,29).
What are the key properties of methyl 4-[2-butyl-4-carbamoyl-5-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]benzoate?
methyl 4-[2-butyl-4-carbamoyl-5-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]benzoate has a molecular weight of 441.57 g/mol, XLogP of 3.41, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-butyl-4-carbamoyl-5-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]benzoate is sourced from PubChem (CID 3854944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).