2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-[4-[3-methoxypropyl(methyl)amino]piperidin-1-yl]ethanone

C25H35N3O3 — CID 20885959

IUPAC2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-[4-[3-methoxypropyl(methyl)amino]piperidin-1-yl]ethanone
SMILESCOCCCN(C)C1CCN(C(=O)Cn2c(-c3ccccc3)cc(C(C)=O)c2C)CC1
InChIInChI=1S/C25H35N3O3/c1-19-23(20(2)29)17-24(21-9-6-5-7-10-21)28(19)18-25(30)27-14-11-22(12-15-27)26(3)13-8-16-31-4/h5-7,9-10,17,22H,8,11-16,18H2,1-4H3
InChIKeyYCNIWDRFSGACGV-UHFFFAOYSA-N
MW425.57 g/mol
LogP3.63
Rot. Bonds9

About 2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-[4-[3-methoxypropyl(methyl)amino]piperidin-1-yl]ethanone

2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-[4-[3-methoxypropyl(methyl)amino]piperidin-1-yl]ethanone (PubChem CID 20885959) has the molecular formula C25H35N3O3 and a molecular weight of 425.57 g/mol. Its IUPAC name is 2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-[4-[3-methoxypropyl(methyl)amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-[4-[3-methoxypropyl(methyl)amino]piperidin-1-yl]ethanone
PubChem CID20885959
Molecular FormulaC25H35N3O3
Molecular Weight425.57 g/mol
Exact Mass425.27
IUPAC Name2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-[4-[3-methoxypropyl(methyl)amino]piperidin-1-yl]ethanone
SMILESCOCCCN(C)C1CCN(C(=O)Cn2c(-c3ccccc3)cc(C(C)=O)c2C)CC1
InChIInChI=1S/C25H35N3O3/c1-19-23(20(2)29)17-24(21-9-6-5-7-10-21)28(19)18-25(30)27-14-11-22(12-15-27)26(3)13-8-16-31-4/h5-7,9-10,17,22H,8,11-16,18H2,1-4H3
InChIKeyYCNIWDRFSGACGV-UHFFFAOYSA-N
XLogP3.63
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-[4-[3-methoxypropyl(methyl)amino]piperidin-1-yl]ethanone?
The IUPAC name of 2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-[4-[3-methoxypropyl(methyl)amino]piperidin-1-yl]ethanone (CID 20885959) is 2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-[4-[3-methoxypropyl(methyl)amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-[4-[3-methoxypropyl(methyl)amino]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-[4-[3-methoxypropyl(methyl)amino]piperidin-1-yl]ethanone is COCCCN(C)C1CCN(C(=O)Cn2c(-c3ccccc3)cc(C(C)=O)c2C)CC1.
What is the InChIKey of 2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-[4-[3-methoxypropyl(methyl)amino]piperidin-1-yl]ethanone?
The InChIKey is YCNIWDRFSGACGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O3/c1-19-23(20(2)29)17-24(21-9-6-5-7-10-21)28(19)18-25(30)27-14-11-22(12-15-27)26(3)13-8-16-31-4/h5-7,9-10,17,22H,8,11-16,18H2,1-4H3.
What are the key properties of 2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-[4-[3-methoxypropyl(methyl)amino]piperidin-1-yl]ethanone?
2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-[4-[3-methoxypropyl(methyl)amino]piperidin-1-yl]ethanone has a molecular weight of 425.57 g/mol, XLogP of 3.63, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetyl-2-methyl-5-phenylpyrrol-1-yl)-1-[4-[3-methoxypropyl(methyl)amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 20885959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).