7-(2-hydroxy-1-methoxyethyl)-4,11,17,20,25-pentaoxa-1,14-diazatricyclo[12.8.5.05,10]heptacosa-5(10),6,8-triene-2,13-dione

C23H34N2O9 — CID 89446871

IUPAC7-(2-hydroxy-1-methoxyethyl)-4,11,17,20,25-pentaoxa-1,14-diazatricyclo[12.8.5.05,10]heptacosa-5(10),6,8-triene-2,13-dione
SMILESCOC(CO)c1ccc2c(c1)OCC(=O)N1CCOCCOCCN(CCOCC1)C(=O)CO2
InChIInChI=1S/C23H34N2O9/c1-29-21(15-26)18-2-3-19-20(14-18)34-17-23(28)25-5-9-30-8-4-24(22(27)16-33-19)6-10-31-12-13-32-11-7-25/h2-3,14,21,26H,4-13,15-17H2,1H3
InChIKeyKFKFPGUOOHXDBM-UHFFFAOYSA-N
MW482.53 g/mol
LogP-0.14
Rot. Bonds3

About 7-(2-hydroxy-1-methoxyethyl)-4,11,17,20,25-pentaoxa-1,14-diazatricyclo[12.8.5.05,10]heptacosa-5(10),6,8-triene-2,13-dione

7-(2-hydroxy-1-methoxyethyl)-4,11,17,20,25-pentaoxa-1,14-diazatricyclo[12.8.5.05,10]heptacosa-5(10),6,8-triene-2,13-dione (PubChem CID 89446871) has the molecular formula C23H34N2O9 and a molecular weight of 482.53 g/mol. Its IUPAC name is 7-(2-hydroxy-1-methoxyethyl)-4,11,17,20,25-pentaoxa-1,14-diazatricyclo[12.8.5.05,10]heptacosa-5(10),6,8-triene-2,13-dione.

Molecular Properties

Compound Name7-(2-hydroxy-1-methoxyethyl)-4,11,17,20,25-pentaoxa-1,14-diazatricyclo[12.8.5.05,10]heptacosa-5(10),6,8-triene-2,13-dione
PubChem CID89446871
Molecular FormulaC23H34N2O9
Molecular Weight482.53 g/mol
Exact Mass482.23
IUPAC Name7-(2-hydroxy-1-methoxyethyl)-4,11,17,20,25-pentaoxa-1,14-diazatricyclo[12.8.5.05,10]heptacosa-5(10),6,8-triene-2,13-dione
SMILESCOC(CO)c1ccc2c(c1)OCC(=O)N1CCOCCOCCN(CCOCC1)C(=O)CO2
InChIInChI=1S/C23H34N2O9/c1-29-21(15-26)18-2-3-19-20(14-18)34-17-23(28)25-5-9-30-8-4-24(22(27)16-33-19)6-10-31-12-13-32-11-7-25/h2-3,14,21,26H,4-13,15-17H2,1H3
InChIKeyKFKFPGUOOHXDBM-UHFFFAOYSA-N
XLogP-0.14
TPSA116.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 5-0.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-(2-hydroxy-1-methoxyethyl)-4,11,17,20,25-pentaoxa-1,14-diazatricyclo[12.8.5.05,10]heptacosa-5(10),6,8-triene-2,13-dione with MolForge

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Related Compounds

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CID 101134725
(2R)-2-(1,3-benzodioxol-5-yl)-2-methoxyethanamine
CID 93341356
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxy-N-methylethanamine;1-methylpyrrolidine
CID 153357451
1-(8-methyl-2,5,11,14-tetraoxa-8-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethanol
CID 651898
3-(1,3-benzodioxol-5-yl)-N-methyl-3-morpholin-4-ylpropan-1-amine
CID 54765503
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-piperidin-1-ylethanol
CID 82091216
4-[(1S)-2-hydroxy-1-methoxyethyl]benzene-1,2-diol
CID 86333779
N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-N-[2-(4-methoxyphenyl)ethyl]oxamide
CID 29095184
methyl 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate
CID 91636632
methyl (3R)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[3-hydroxy-6-(morpholin-4-ylmethyl)-4-oxopyran-2-yl]propanoate
CID 99984912
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ium-4-ylethyl]-N'-(2,2-dimethoxyethyl)oxamide
CID 7285646

Frequently Asked Questions

What is the IUPAC name of 7-(2-hydroxy-1-methoxyethyl)-4,11,17,20,25-pentaoxa-1,14-diazatricyclo[12.8.5.05,10]heptacosa-5(10),6,8-triene-2,13-dione?
The IUPAC name of 7-(2-hydroxy-1-methoxyethyl)-4,11,17,20,25-pentaoxa-1,14-diazatricyclo[12.8.5.05,10]heptacosa-5(10),6,8-triene-2,13-dione (CID 89446871) is 7-(2-hydroxy-1-methoxyethyl)-4,11,17,20,25-pentaoxa-1,14-diazatricyclo[12.8.5.05,10]heptacosa-5(10),6,8-triene-2,13-dione.
What is the SMILES notation for 7-(2-hydroxy-1-methoxyethyl)-4,11,17,20,25-pentaoxa-1,14-diazatricyclo[12.8.5.05,10]heptacosa-5(10),6,8-triene-2,13-dione?
The canonical SMILES for 7-(2-hydroxy-1-methoxyethyl)-4,11,17,20,25-pentaoxa-1,14-diazatricyclo[12.8.5.05,10]heptacosa-5(10),6,8-triene-2,13-dione is COC(CO)c1ccc2c(c1)OCC(=O)N1CCOCCOCCN(CCOCC1)C(=O)CO2.
What is the InChIKey of 7-(2-hydroxy-1-methoxyethyl)-4,11,17,20,25-pentaoxa-1,14-diazatricyclo[12.8.5.05,10]heptacosa-5(10),6,8-triene-2,13-dione?
The InChIKey is KFKFPGUOOHXDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N2O9/c1-29-21(15-26)18-2-3-19-20(14-18)34-17-23(28)25-5-9-30-8-4-24(22(27)16-33-19)6-10-31-12-13-32-11-7-25/h2-3,14,21,26H,4-13,15-17H2,1H3.
What are the key properties of 7-(2-hydroxy-1-methoxyethyl)-4,11,17,20,25-pentaoxa-1,14-diazatricyclo[12.8.5.05,10]heptacosa-5(10),6,8-triene-2,13-dione?
7-(2-hydroxy-1-methoxyethyl)-4,11,17,20,25-pentaoxa-1,14-diazatricyclo[12.8.5.05,10]heptacosa-5(10),6,8-triene-2,13-dione has a molecular weight of 482.53 g/mol, XLogP of -0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-hydroxy-1-methoxyethyl)-4,11,17,20,25-pentaoxa-1,14-diazatricyclo[12.8.5.05,10]heptacosa-5(10),6,8-triene-2,13-dione is sourced from PubChem (CID 89446871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).