4-(2-hydroxyethyl)-1-methyl-9-[3-(1H-pyrrol-2-yl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one

C18H28N4O3 — CID 131690775

IUPAC4-(2-hydroxyethyl)-1-methyl-9-[3-(1H-pyrrol-2-yl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCN1CCN(CCO)C(=O)C12CCN(C(=O)CCc1ccc[nH]1)CC2
InChIInChI=1S/C18H28N4O3/c1-20-11-12-22(13-14-23)17(25)18(20)6-9-21(10-7-18)16(24)5-4-15-3-2-8-19-15/h2-3,8,19,23H,4-7,9-14H2,1H3
InChIKeyGIZXWYAZXWCWFQ-UHFFFAOYSA-N
MW348.45 g/mol
LogP0.07
Rot. Bonds5

About 4-(2-hydroxyethyl)-1-methyl-9-[3-(1H-pyrrol-2-yl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one

4-(2-hydroxyethyl)-1-methyl-9-[3-(1H-pyrrol-2-yl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 131690775) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is 4-(2-hydroxyethyl)-1-methyl-9-[3-(1H-pyrrol-2-yl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name4-(2-hydroxyethyl)-1-methyl-9-[3-(1H-pyrrol-2-yl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID131690775
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Name4-(2-hydroxyethyl)-1-methyl-9-[3-(1H-pyrrol-2-yl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESCN1CCN(CCO)C(=O)C12CCN(C(=O)CCc1ccc[nH]1)CC2
InChIInChI=1S/C18H28N4O3/c1-20-11-12-22(13-14-23)17(25)18(20)6-9-21(10-7-18)16(24)5-4-15-3-2-8-19-15/h2-3,8,19,23H,4-7,9-14H2,1H3
InChIKeyGIZXWYAZXWCWFQ-UHFFFAOYSA-N
XLogP0.07
TPSA79.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(7-propan-2-yl-2,7-diazaspiro[3.4]octan-2-yl)-3-(1H-pyrrol-2-yl)propan-1-one
CID 131691561
1-(3-methoxy-1-oxa-8-azaspiro[4.5]decan-8-yl)-3-(1H-pyrrol-2-yl)propan-1-one
CID 131689474
formic acid;2-(pyridin-4-ylmethyl)-8-[3-(1H-pyrrol-2-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one
CID 155870326
1-(1-prop-2-enyl-1,8-diazaspiro[4.5]decan-8-yl)-3-(1H-pyrrol-2-yl)propan-1-one
CID 131696541
N-[6-[3-(1H-pyrrol-2-yl)propanoyl]-6-azaspiro[3.4]octan-2-yl]methanesulfonamide
CID 131686063
(5S,9S)-9-methyl-2-prop-2-enyl-7-[3-(1H-pyrrol-2-yl)propanoyl]-2,7-diazaspiro[4.4]nonan-1-one
CID 131688296
1-(11-prop-2-enyl-8-oxa-3,11-diazaspiro[5.6]dodecan-3-yl)-3-(1H-pyrrol-2-yl)propan-1-one
CID 131686245
1-(2,2-dimethylpiperazin-1-yl)-3-(1H-pyrrol-2-yl)propan-1-one
CID 115273150
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(1H-pyrrol-2-yl)propan-1-one
CID 110685207
1-(3-hydroxy-2,2-dimethylpiperidin-1-yl)-3-(1H-pyrrol-2-yl)propan-1-one
CID 115275806
1-[4-[2-(1H-pyrrol-2-yl)acetyl]piperazin-1-yl]butan-1-one
CID 110800161
(3aR,6aS)-5-(2-pyrrolidin-1-ylethyl)-2-[3-(1H-pyrrol-2-yl)propanoyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 131685257

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxyethyl)-1-methyl-9-[3-(1H-pyrrol-2-yl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 4-(2-hydroxyethyl)-1-methyl-9-[3-(1H-pyrrol-2-yl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one (CID 131690775) is 4-(2-hydroxyethyl)-1-methyl-9-[3-(1H-pyrrol-2-yl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 4-(2-hydroxyethyl)-1-methyl-9-[3-(1H-pyrrol-2-yl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 4-(2-hydroxyethyl)-1-methyl-9-[3-(1H-pyrrol-2-yl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one is CN1CCN(CCO)C(=O)C12CCN(C(=O)CCc1ccc[nH]1)CC2.
What is the InChIKey of 4-(2-hydroxyethyl)-1-methyl-9-[3-(1H-pyrrol-2-yl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is GIZXWYAZXWCWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-20-11-12-22(13-14-23)17(25)18(20)6-9-21(10-7-18)16(24)5-4-15-3-2-8-19-15/h2-3,8,19,23H,4-7,9-14H2,1H3.
What are the key properties of 4-(2-hydroxyethyl)-1-methyl-9-[3-(1H-pyrrol-2-yl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one?
4-(2-hydroxyethyl)-1-methyl-9-[3-(1H-pyrrol-2-yl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 348.45 g/mol, XLogP of 0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxyethyl)-1-methyl-9-[3-(1H-pyrrol-2-yl)propanoyl]-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 131690775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).