1-[6-[[2-(2-hydroxyethyl)-1-oxo-3H-isoindol-5-yl]oxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione

C22H21N5O6 — CID 10003945

IUPAC1-[6-[[2-(2-hydroxyethyl)-1-oxo-3H-isoindol-5-yl]oxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione
SMILESO=C1NC(=O)C2(CCCN2c2ccc(Oc3ccc4c(c3)CN(CCO)C4=O)nc2)C(=O)N1
InChIInChI=1S/C22H21N5O6/c28-9-8-26-12-13-10-15(3-4-16(13)18(26)29)33-17-5-2-14(11-23-17)27-7-1-6-22(27)19(30)24-21(32)25-20(22)31/h2-5,10-11,28H,1,6-9,12H2,(H2,24,25,30,31,32)
InChIKeyGRCWMPDRASCHHD-UHFFFAOYSA-N
MW451.44 g/mol
LogP0.53
Rot. Bonds5

About 1-[6-[[2-(2-hydroxyethyl)-1-oxo-3H-isoindol-5-yl]oxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione

1-[6-[[2-(2-hydroxyethyl)-1-oxo-3H-isoindol-5-yl]oxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione (PubChem CID 10003945) has the molecular formula C22H21N5O6 and a molecular weight of 451.44 g/mol. Its IUPAC name is 1-[6-[[2-(2-hydroxyethyl)-1-oxo-3H-isoindol-5-yl]oxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione.

Molecular Properties

Compound Name1-[6-[[2-(2-hydroxyethyl)-1-oxo-3H-isoindol-5-yl]oxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione
PubChem CID10003945
Molecular FormulaC22H21N5O6
Molecular Weight451.44 g/mol
Exact Mass451.15
IUPAC Name1-[6-[[2-(2-hydroxyethyl)-1-oxo-3H-isoindol-5-yl]oxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione
SMILESO=C1NC(=O)C2(CCCN2c2ccc(Oc3ccc4c(c3)CN(CCO)C4=O)nc2)C(=O)N1
InChIInChI=1S/C22H21N5O6/c28-9-8-26-12-13-10-15(3-4-16(13)18(26)29)33-17-5-2-14(11-23-17)27-7-1-6-22(27)19(30)24-21(32)25-20(22)31/h2-5,10-11,28H,1,6-9,12H2,(H2,24,25,30,31,32)
InChIKeyGRCWMPDRASCHHD-UHFFFAOYSA-N
XLogP0.53
TPSA141.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.44
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[[2-(2-hydroxyethyl)-1-oxo-3H-isoindol-5-yl]oxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione?
The IUPAC name of 1-[6-[[2-(2-hydroxyethyl)-1-oxo-3H-isoindol-5-yl]oxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione (CID 10003945) is 1-[6-[[2-(2-hydroxyethyl)-1-oxo-3H-isoindol-5-yl]oxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione.
What is the SMILES notation for 1-[6-[[2-(2-hydroxyethyl)-1-oxo-3H-isoindol-5-yl]oxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione?
The canonical SMILES for 1-[6-[[2-(2-hydroxyethyl)-1-oxo-3H-isoindol-5-yl]oxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione is O=C1NC(=O)C2(CCCN2c2ccc(Oc3ccc4c(c3)CN(CCO)C4=O)nc2)C(=O)N1.
What is the InChIKey of 1-[6-[[2-(2-hydroxyethyl)-1-oxo-3H-isoindol-5-yl]oxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione?
The InChIKey is GRCWMPDRASCHHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O6/c28-9-8-26-12-13-10-15(3-4-16(13)18(26)29)33-17-5-2-14(11-23-17)27-7-1-6-22(27)19(30)24-21(32)25-20(22)31/h2-5,10-11,28H,1,6-9,12H2,(H2,24,25,30,31,32).
What are the key properties of 1-[6-[[2-(2-hydroxyethyl)-1-oxo-3H-isoindol-5-yl]oxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione?
1-[6-[[2-(2-hydroxyethyl)-1-oxo-3H-isoindol-5-yl]oxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione has a molecular weight of 451.44 g/mol, XLogP of 0.53, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[[2-(2-hydroxyethyl)-1-oxo-3H-isoindol-5-yl]oxy]-3-pyridinyl]-1,7,9-triazaspiro[4.5]decane-6,8,10-trione is sourced from PubChem (CID 10003945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).