8-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-17-oxa-6-azaspiro[4.13]octadec-10-ene-7,16-dione

C23H36N2O5 — CID 5224778

IUPAC8-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-17-oxa-6-azaspiro[4.13]octadec-10-ene-7,16-dione
SMILESO=C1CCCCC=CCC(CC(=O)N2CCCC2CO)C(=O)NC2(CCCC2)CO1
InChIInChI=1S/C23H36N2O5/c26-16-19-10-8-14-25(19)20(27)15-18-9-4-2-1-3-5-11-21(28)30-17-23(24-22(18)29)12-6-7-13-23/h2,4,18-19,26H,1,3,5-17H2,(H,24,29)
InChIKeyDTCRHKQQQMGEFX-UHFFFAOYSA-N
MW420.55 g/mol
LogP2.47
Rot. Bonds3

About 8-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-17-oxa-6-azaspiro[4.13]octadec-10-ene-7,16-dione

8-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-17-oxa-6-azaspiro[4.13]octadec-10-ene-7,16-dione (PubChem CID 5224778) has the molecular formula C23H36N2O5 and a molecular weight of 420.55 g/mol. Its IUPAC name is 8-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-17-oxa-6-azaspiro[4.13]octadec-10-ene-7,16-dione.

Molecular Properties

Compound Name8-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-17-oxa-6-azaspiro[4.13]octadec-10-ene-7,16-dione
PubChem CID5224778
Molecular FormulaC23H36N2O5
Molecular Weight420.55 g/mol
Exact Mass420.26
IUPAC Name8-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-17-oxa-6-azaspiro[4.13]octadec-10-ene-7,16-dione
SMILESO=C1CCCCC=CCC(CC(=O)N2CCCC2CO)C(=O)NC2(CCCC2)CO1
InChIInChI=1S/C23H36N2O5/c26-16-19-10-8-14-25(19)20(27)15-18-9-4-2-1-3-5-11-21(28)30-17-23(24-22(18)29)12-6-7-13-23/h2,4,18-19,26H,1,3,5-17H2,(H,24,29)
InChIKeyDTCRHKQQQMGEFX-UHFFFAOYSA-N
XLogP2.47
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(8R)-8-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-15-oxa-6-azaspiro[4.11]hexadec-10-ene-7,14-dione
CID 6608207
(3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclotetradec-8-ene-5,14-dione
CID 6609351
(3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-propan-2-yl-1-oxa-4-azacyclotridec-8-ene-5,13-dione
CID 6608765
2-[(8R)-7,16-dioxo-17-oxa-6-azaspiro[4.13]octadec-10-en-8-yl]-N-[(2S)-1-hydroxypropan-2-yl]acetamide
CID 6609473
benzyl N-[(8R,13R)-8-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-7,14-dioxo-15-oxa-6-azaspiro[4.11]hexadec-10-en-13-yl]carbamate
CID 6608209
3-benzyl-6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-oxa-4-azacyclotridec-8-ene-5,13-dione
CID 5175862
N-benzyl-2-[(8R)-7,16-dioxo-17-oxa-6-azaspiro[4.13]octadec-10-en-8-yl]-N-(2-hydroxyethyl)acetamide
CID 6609485
6-[2-[3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3,3-dimethyl-1-oxa-4-azacyclotetradec-8-ene-5,14-dione
CID 4197239
(3S,6R)-6-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-phenyl-1-oxa-4-azacyclododec-8-ene-5,12-dione
CID 6607947
2-(7,16-dioxo-17-oxa-6-azaspiro[4.13]octadec-10-en-8-yl)-N-(1-hydroxy-3-phenylpropan-2-yl)acetamide
CID 3658698
3-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-10-oxa-1-azabicyclo[10.3.0]pentadec-5-ene-2,9-dione
CID 3515481
6-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-N-naphthalen-2-yl-5,13-dioxo-1-oxa-4-azacyclotridec-8-ene-3-carboxamide
CID 4687231

Frequently Asked Questions

What is the IUPAC name of 8-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-17-oxa-6-azaspiro[4.13]octadec-10-ene-7,16-dione?
The IUPAC name of 8-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-17-oxa-6-azaspiro[4.13]octadec-10-ene-7,16-dione (CID 5224778) is 8-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-17-oxa-6-azaspiro[4.13]octadec-10-ene-7,16-dione.
What is the SMILES notation for 8-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-17-oxa-6-azaspiro[4.13]octadec-10-ene-7,16-dione?
The canonical SMILES for 8-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-17-oxa-6-azaspiro[4.13]octadec-10-ene-7,16-dione is O=C1CCCCC=CCC(CC(=O)N2CCCC2CO)C(=O)NC2(CCCC2)CO1.
What is the InChIKey of 8-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-17-oxa-6-azaspiro[4.13]octadec-10-ene-7,16-dione?
The InChIKey is DTCRHKQQQMGEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O5/c26-16-19-10-8-14-25(19)20(27)15-18-9-4-2-1-3-5-11-21(28)30-17-23(24-22(18)29)12-6-7-13-23/h2,4,18-19,26H,1,3,5-17H2,(H,24,29).
What are the key properties of 8-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-17-oxa-6-azaspiro[4.13]octadec-10-ene-7,16-dione?
8-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-17-oxa-6-azaspiro[4.13]octadec-10-ene-7,16-dione has a molecular weight of 420.55 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-17-oxa-6-azaspiro[4.13]octadec-10-ene-7,16-dione is sourced from PubChem (CID 5224778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).