methyl 3,5-dimethyl-4-[2-(pyridin-4-ylmethylamino)propanoyl]-1H-pyrrole-2-carboxylate

C17H21N3O3 — CID 42670539

IUPACmethyl 3,5-dimethyl-4-[2-(pyridin-4-ylmethylamino)propanoyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)c(C(=O)C(C)NCc2ccncc2)c1C
InChIInChI=1S/C17H21N3O3/c1-10-14(11(2)20-15(10)17(22)23-4)16(21)12(3)19-9-13-5-7-18-8-6-13/h5-8,12,19-20H,9H2,1-4H3
InChIKeyBRYIRKKGSKNRDK-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.17
Rot. Bonds6

About methyl 3,5-dimethyl-4-[2-(pyridin-4-ylmethylamino)propanoyl]-1H-pyrrole-2-carboxylate

methyl 3,5-dimethyl-4-[2-(pyridin-4-ylmethylamino)propanoyl]-1H-pyrrole-2-carboxylate (PubChem CID 42670539) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl 3,5-dimethyl-4-[2-(pyridin-4-ylmethylamino)propanoyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3,5-dimethyl-4-[2-(pyridin-4-ylmethylamino)propanoyl]-1H-pyrrole-2-carboxylate
PubChem CID42670539
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Namemethyl 3,5-dimethyl-4-[2-(pyridin-4-ylmethylamino)propanoyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1[nH]c(C)c(C(=O)C(C)NCc2ccncc2)c1C
InChIInChI=1S/C17H21N3O3/c1-10-14(11(2)20-15(10)17(22)23-4)16(21)12(3)19-9-13-5-7-18-8-6-13/h5-8,12,19-20H,9H2,1-4H3
InChIKeyBRYIRKKGSKNRDK-UHFFFAOYSA-N
XLogP2.17
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3,5-dimethyl-4-[2-(propan-2-ylamino)propanoyl]-1H-pyrrole-2-carboxylate
CID 42666634
methyl (2S)-2-(pyridin-4-ylmethylamino)propanoate
CID 43230288
methyl 3,5-dimethyl-4-[2-[propanoyl(pyridin-4-ylmethyl)amino]acetyl]-1H-pyrrole-2-carboxylate
CID 42672823
methyl 3,5-dimethyl-4-[(2S)-2-[2-methylpropanoyl(pyridin-3-ylmethyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
CID 97499664
1-(4-aminophenyl)-2-(pyridin-4-ylmethylamino)propan-1-one
CID 82258073
N-(2-methoxyethyl)-2-(pyridin-4-ylmethylamino)propanamide
CID 43086931
4-O-methyl 2-O-[(2R)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 40811746
methyl 4-[(2R)-2-[ethyl-(4-methylphenyl)sulfonylamino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141887
methyl 4-[2-[ethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674580
ethyl 3,5-dimethyl-4-[2-[pyridin-4-ylmethyl(thiophene-2-carbonyl)amino]propanoyl]-1H-pyrrole-2-carboxylate
CID 42822633
methyl 4-[2-[cyclopropanecarbonyl(pyridin-2-ylmethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42822618
methyl 4-[2-[(4-chlorobenzoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674641

Frequently Asked Questions

What is the IUPAC name of methyl 3,5-dimethyl-4-[2-(pyridin-4-ylmethylamino)propanoyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 3,5-dimethyl-4-[2-(pyridin-4-ylmethylamino)propanoyl]-1H-pyrrole-2-carboxylate (CID 42670539) is methyl 3,5-dimethyl-4-[2-(pyridin-4-ylmethylamino)propanoyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3,5-dimethyl-4-[2-(pyridin-4-ylmethylamino)propanoyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 3,5-dimethyl-4-[2-(pyridin-4-ylmethylamino)propanoyl]-1H-pyrrole-2-carboxylate is COC(=O)c1[nH]c(C)c(C(=O)C(C)NCc2ccncc2)c1C.
What is the InChIKey of methyl 3,5-dimethyl-4-[2-(pyridin-4-ylmethylamino)propanoyl]-1H-pyrrole-2-carboxylate?
The InChIKey is BRYIRKKGSKNRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-10-14(11(2)20-15(10)17(22)23-4)16(21)12(3)19-9-13-5-7-18-8-6-13/h5-8,12,19-20H,9H2,1-4H3.
What are the key properties of methyl 3,5-dimethyl-4-[2-(pyridin-4-ylmethylamino)propanoyl]-1H-pyrrole-2-carboxylate?
methyl 3,5-dimethyl-4-[2-(pyridin-4-ylmethylamino)propanoyl]-1H-pyrrole-2-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,5-dimethyl-4-[2-(pyridin-4-ylmethylamino)propanoyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 42670539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).