(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]propan-1-one

C20H27N3O2 — CID 41118103

IUPAC(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2CCC[C@@H]2c2cccn2C)c1C
InChIInChI=1S/C20H27N3O2/c1-12-18(15(4)24)13(2)21-19(12)20(25)14(3)23-11-7-9-17(23)16-8-6-10-22(16)5/h6,8,10,14,17,21H,7,9,11H2,1-5H3/t14-,17+/m0/s1
InChIKeyWCFKXMADLVLUML-WMLDXEAASA-N
MW341.46 g/mol
LogP3.58
Rot. Bonds5

About (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]propan-1-one

(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 41118103) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID41118103
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2CCC[C@@H]2c2cccn2C)c1C
InChIInChI=1S/C20H27N3O2/c1-12-18(15(4)24)13(2)21-19(12)20(25)14(3)23-11-7-9-17(23)16-8-6-10-22(16)5/h6,8,10,14,17,21H,7,9,11H2,1-5H3/t14-,17+/m0/s1
InChIKeyWCFKXMADLVLUML-WMLDXEAASA-N
XLogP3.58
TPSA58.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]propan-1-one (CID 41118103) is (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]propan-1-one is CC(=O)c1c(C)[nH]c(C(=O)[C@H](C)N2CCC[C@@H]2c2cccn2C)c1C.
What is the InChIKey of (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is WCFKXMADLVLUML-WMLDXEAASA-N. The full InChI is InChI=1S/C20H27N3O2/c1-12-18(15(4)24)13(2)21-19(12)20(25)14(3)23-11-7-9-17(23)16-8-6-10-22(16)5/h6,8,10,14,17,21H,7,9,11H2,1-5H3/t14-,17+/m0/s1.
What are the key properties of (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]propan-1-one?
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 341.46 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2R)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 41118103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).