methyl 5-acetyl-4-methyl-2-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]ethyl]-1H-pyrrole-3-carboxylate

C20H30N4O5 — CID 55406972

IUPACmethyl 5-acetyl-4-methyl-2-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]ethyl]-1H-pyrrole-3-carboxylate
SMILESCCCNC(=O)CN1CCN(C(=O)Cc2[nH]c(C(C)=O)c(C)c2C(=O)OC)CC1
InChIInChI=1S/C20H30N4O5/c1-5-6-21-16(26)12-23-7-9-24(10-8-23)17(27)11-15-18(20(28)29-4)13(2)19(22-15)14(3)25/h22H,5-12H2,1-4H3,(H,21,26)
InChIKeyXCWJGRPXRGRWRY-UHFFFAOYSA-N
MW406.48 g/mol
LogP0.53
Rot. Bonds8

About methyl 5-acetyl-4-methyl-2-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]ethyl]-1H-pyrrole-3-carboxylate

methyl 5-acetyl-4-methyl-2-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]ethyl]-1H-pyrrole-3-carboxylate (PubChem CID 55406972) has the molecular formula C20H30N4O5 and a molecular weight of 406.48 g/mol. Its IUPAC name is methyl 5-acetyl-4-methyl-2-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]ethyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-4-methyl-2-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]ethyl]-1H-pyrrole-3-carboxylate
PubChem CID55406972
Molecular FormulaC20H30N4O5
Molecular Weight406.48 g/mol
Exact Mass406.22
IUPAC Namemethyl 5-acetyl-4-methyl-2-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]ethyl]-1H-pyrrole-3-carboxylate
SMILESCCCNC(=O)CN1CCN(C(=O)Cc2[nH]c(C(C)=O)c(C)c2C(=O)OC)CC1
InChIInChI=1S/C20H30N4O5/c1-5-6-21-16(26)12-23-7-9-24(10-8-23)17(27)11-15-18(20(28)29-4)13(2)19(22-15)14(3)25/h22H,5-12H2,1-4H3,(H,21,26)
InChIKeyXCWJGRPXRGRWRY-UHFFFAOYSA-N
XLogP0.53
TPSA111.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 5-acetyl-4-methyl-2-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]ethyl]-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 5-acetyl-4-methyl-2-[2-oxo-2-[4-(3-phenylpropanoylamino)piperidin-1-yl]ethyl]-1H-pyrrole-3-carboxylate
CID 55706209
2-[4-[2-(2-methoxyethylamino)acetyl]piperazin-1-yl]-N-propylacetamide
CID 78912437
2-[4-(3-chloropropanoyl)piperazin-1-yl]-N-propylacetamide
CID 54874647
methyl 5-acetyl-2-[2-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethylamino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 55674800
methyl 5-acetyl-2-[2-(N,4-dimethylanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 60621816
2-[4-[2-(1,2-benzoxazol-3-yl)acetyl]piperazin-1-yl]-N-propylacetamide
CID 134029509
2-[4-(4-hydroxybutanoyl)piperazin-1-yl]-N-propylacetamide
CID 79203329
2-[4-[2-(cyclopropylmethylamino)acetyl]piperazin-1-yl]-N-propylacetamide
CID 60937146
2-[4-[2-(azetidin-3-ylidene)propanoyl]piperazin-1-yl]-N-propylacetamide
CID 116676184
N-butyl-2-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]acetamide
CID 18163217
methyl 5-acetyl-2-[2-[[1-[(2-methoxyphenyl)methyl]piperidin-4-yl]amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 55977808
N-propyl-2-pyrrolidin-1-ylacetamide
CID 22117904

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-4-methyl-2-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]ethyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-acetyl-4-methyl-2-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]ethyl]-1H-pyrrole-3-carboxylate (CID 55406972) is methyl 5-acetyl-4-methyl-2-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]ethyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-4-methyl-2-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]ethyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-4-methyl-2-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]ethyl]-1H-pyrrole-3-carboxylate is CCCNC(=O)CN1CCN(C(=O)Cc2[nH]c(C(C)=O)c(C)c2C(=O)OC)CC1.
What is the InChIKey of methyl 5-acetyl-4-methyl-2-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]ethyl]-1H-pyrrole-3-carboxylate?
The InChIKey is XCWJGRPXRGRWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O5/c1-5-6-21-16(26)12-23-7-9-24(10-8-23)17(27)11-15-18(20(28)29-4)13(2)19(22-15)14(3)25/h22H,5-12H2,1-4H3,(H,21,26).
What are the key properties of methyl 5-acetyl-4-methyl-2-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]ethyl]-1H-pyrrole-3-carboxylate?
methyl 5-acetyl-4-methyl-2-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]ethyl]-1H-pyrrole-3-carboxylate has a molecular weight of 406.48 g/mol, XLogP of 0.53, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-4-methyl-2-[2-oxo-2-[4-[2-oxo-2-(propylamino)ethyl]piperazin-1-yl]ethyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55406972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).