1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-hydroxycyclopentyl)methyl-methylamino]ethanone

C17H26N2O3 — CID 109397782

IUPAC1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-hydroxycyclopentyl)methyl-methylamino]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)CN(C)CC2CCCC2O)c1C
InChIInChI=1S/C17H26N2O3/c1-10-16(12(3)20)11(2)18-17(10)15(22)9-19(4)8-13-6-5-7-14(13)21/h13-14,18,21H,5-9H2,1-4H3
InChIKeyYSHHHFIUQYGBKP-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.11
Rot. Bonds6

About 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-hydroxycyclopentyl)methyl-methylamino]ethanone

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-hydroxycyclopentyl)methyl-methylamino]ethanone (PubChem CID 109397782) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-hydroxycyclopentyl)methyl-methylamino]ethanone.

Molecular Properties

Compound Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-hydroxycyclopentyl)methyl-methylamino]ethanone
PubChem CID109397782
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-hydroxycyclopentyl)methyl-methylamino]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)CN(C)CC2CCCC2O)c1C
InChIInChI=1S/C17H26N2O3/c1-10-16(12(3)20)11(2)18-17(10)15(22)9-19(4)8-13-6-5-7-14(13)21/h13-14,18,21H,5-9H2,1-4H3
InChIKeyYSHHHFIUQYGBKP-UHFFFAOYSA-N
XLogP2.11
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-hydroxycyclopentyl)methyl-methylamino]ethanone?
The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-hydroxycyclopentyl)methyl-methylamino]ethanone (CID 109397782) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-hydroxycyclopentyl)methyl-methylamino]ethanone.
What is the SMILES notation for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-hydroxycyclopentyl)methyl-methylamino]ethanone?
The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-hydroxycyclopentyl)methyl-methylamino]ethanone is CC(=O)c1c(C)[nH]c(C(=O)CN(C)CC2CCCC2O)c1C.
What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-hydroxycyclopentyl)methyl-methylamino]ethanone?
The InChIKey is YSHHHFIUQYGBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-10-16(12(3)20)11(2)18-17(10)15(22)9-19(4)8-13-6-5-7-14(13)21/h13-14,18,21H,5-9H2,1-4H3.
What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-hydroxycyclopentyl)methyl-methylamino]ethanone?
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-hydroxycyclopentyl)methyl-methylamino]ethanone has a molecular weight of 306.41 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[(2-hydroxycyclopentyl)methyl-methylamino]ethanone is sourced from PubChem (CID 109397782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).