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

C18H28N2O3 — CID 100633534

IUPAC(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(3S)-3-(2-hydroxyethyl)piperidin-1-yl]propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N2CCC[C@@H](CCO)C2)c1C
InChIInChI=1S/C18H28N2O3/c1-11-16(14(4)22)12(2)19-17(11)18(23)13(3)20-8-5-6-15(10-20)7-9-21/h13,15,19,21H,5-10H2,1-4H3/t13-,15+/m1/s1
InChIKeySANHLEJSRFAAOY-HIFRSBDPSA-N
MW320.43 g/mol
LogP2.50
Rot. Bonds6

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

(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(3S)-3-(2-hydroxyethyl)piperidin-1-yl]propan-1-one (PubChem CID 100633534) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(3S)-3-(2-hydroxyethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(3S)-3-(2-hydroxyethyl)piperidin-1-yl]propan-1-one
PubChem CID100633534
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(3S)-3-(2-hydroxyethyl)piperidin-1-yl]propan-1-one
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N2CCC[C@@H](CCO)C2)c1C
InChIInChI=1S/C18H28N2O3/c1-11-16(14(4)22)12(2)19-17(11)18(23)13(3)20-8-5-6-15(10-20)7-9-21/h13,15,19,21H,5-10H2,1-4H3/t13-,15+/m1/s1
InChIKeySANHLEJSRFAAOY-HIFRSBDPSA-N
XLogP2.50
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromophenyl)-2-[3-(2-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 107228009
4-[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]piperazin-2-one
CID 8549432
2-[3-(2-hydroxyethyl)piperidin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 55064381
ethyl 2,4-dimethyl-5-(2-pyrrolidin-1-ylpropanoyl)-1H-pyrrole-3-carboxylate
CID 4877832
(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
ethyl 5-[2-(azepan-1-yl)propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 42911796
methyl 2,4-dimethyl-5-[[(3S)-1-propan-2-ylpiperidin-3-yl]methylcarbamoyl]-1H-pyrrole-3-carboxylate
CID 94812024
4-acetyl-3-ethyl-5-methyl-N-[[(3R)-1-propan-2-ylpiperidin-3-yl]methyl]-1H-pyrrole-2-carboxamide
CID 94800034
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 8834885
2-[3-(2-hydroxyethyl)piperidin-1-yl]-N-propylpropanamide
CID 62358014
3-[1-[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 46631968
ethyl 5-[(2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 25437052

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(3S)-3-(2-hydroxyethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(3S)-3-(2-hydroxyethyl)piperidin-1-yl]propan-1-one (CID 100633534) is (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(3S)-3-(2-hydroxyethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(3S)-3-(2-hydroxyethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(3S)-3-(2-hydroxyethyl)piperidin-1-yl]propan-1-one is CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)N2CCC[C@@H](CCO)C2)c1C.
What is the InChIKey of (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(3S)-3-(2-hydroxyethyl)piperidin-1-yl]propan-1-one?
The InChIKey is SANHLEJSRFAAOY-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-11-16(14(4)22)12(2)19-17(11)18(23)13(3)20-8-5-6-15(10-20)7-9-21/h13,15,19,21H,5-10H2,1-4H3/t13-,15+/m1/s1.
What are the key properties of (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(3S)-3-(2-hydroxyethyl)piperidin-1-yl]propan-1-one?
(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(3S)-3-(2-hydroxyethyl)piperidin-1-yl]propan-1-one has a molecular weight of 320.43 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(3S)-3-(2-hydroxyethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 100633534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).