methyl 5-[2-[4-(3-methoxypropylcarbamoyl)piperidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C21H33N3O5 — CID 56525598

IUPACmethyl 5-[2-[4-(3-methoxypropylcarbamoyl)piperidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOCCCNC(=O)C1CCN(C(C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)CC1
InChIInChI=1S/C21H33N3O5/c1-13-17(21(27)29-5)14(2)23-18(13)19(25)15(3)24-10-7-16(8-11-24)20(26)22-9-6-12-28-4/h15-16,23H,6-12H2,1-5H3,(H,22,26)
InChIKeyPJEBTGLHRWXRGV-UHFFFAOYSA-N
MW407.51 g/mol
LogP1.85
Rot. Bonds9

About methyl 5-[2-[4-(3-methoxypropylcarbamoyl)piperidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[2-[4-(3-methoxypropylcarbamoyl)piperidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 56525598) has the molecular formula C21H33N3O5 and a molecular weight of 407.51 g/mol. Its IUPAC name is methyl 5-[2-[4-(3-methoxypropylcarbamoyl)piperidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[4-(3-methoxypropylcarbamoyl)piperidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID56525598
Molecular FormulaC21H33N3O5
Molecular Weight407.51 g/mol
Exact Mass407.24
IUPAC Namemethyl 5-[2-[4-(3-methoxypropylcarbamoyl)piperidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOCCCNC(=O)C1CCN(C(C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)CC1
InChIInChI=1S/C21H33N3O5/c1-13-17(21(27)29-5)14(2)23-18(13)19(25)15(3)24-10-7-16(8-11-24)20(26)22-9-6-12-28-4/h15-16,23H,6-12H2,1-5H3,(H,22,26)
InChIKeyPJEBTGLHRWXRGV-UHFFFAOYSA-N
XLogP1.85
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[(2R)-2-[4-[(4-fluorobenzoyl)amino]piperidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 34792973
methyl 5-[2-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56524538
methyl 5-[(3R)-3-(2-methoxyethylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 93065617
2-methoxyethyl 5-[2-(cyclohexanecarbonylamino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55805985
ethyl 2,4-dimethyl-5-(2-pyrrolidin-1-ylpropanoyl)-1H-pyrrole-3-carboxylate
CID 4877832
ethyl 5-[2-(azepan-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42911796
methyl 2,4-dimethyl-5-[(2S)-2-[(2S)-2-methylmorpholin-4-yl]propanoyl]-1H-pyrrole-3-carboxylate
CID 26011276
methyl 5-[(2S)-2-(4-benzylpiperazin-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 31127743
ethyl 5-[2-(cyclopropanecarbonylamino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51153259
methyl 2,4-dimethyl-5-[3-(3-methylbutylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 53067425
methyl 5-[(3S)-3-(butylcarbamoyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 94368543
methyl 5-[2-[4-(2-hydroxyphenyl)piperazin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42912006

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[4-(3-methoxypropylcarbamoyl)piperidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[2-[4-(3-methoxypropylcarbamoyl)piperidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 56525598) is methyl 5-[2-[4-(3-methoxypropylcarbamoyl)piperidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[2-[4-(3-methoxypropylcarbamoyl)piperidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[2-[4-(3-methoxypropylcarbamoyl)piperidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COCCCNC(=O)C1CCN(C(C)C(=O)c2[nH]c(C)c(C(=O)OC)c2C)CC1.
What is the InChIKey of methyl 5-[2-[4-(3-methoxypropylcarbamoyl)piperidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is PJEBTGLHRWXRGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O5/c1-13-17(21(27)29-5)14(2)23-18(13)19(25)15(3)24-10-7-16(8-11-24)20(26)22-9-6-12-28-4/h15-16,23H,6-12H2,1-5H3,(H,22,26).
What are the key properties of methyl 5-[2-[4-(3-methoxypropylcarbamoyl)piperidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[2-[4-(3-methoxypropylcarbamoyl)piperidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 407.51 g/mol, XLogP of 1.85, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[4-(3-methoxypropylcarbamoyl)piperidin-1-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 56525598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).