3-hydroxy-2-[[5-[(3-hydroxy-4-oxopyran-2-yl)methyl]-9-methyl-1,5,9-triazacyclododec-1-yl]methyl]pyran-4-one

C22H31N3O6 — CID 46215041

IUPAC3-hydroxy-2-[[5-[(3-hydroxy-4-oxopyran-2-yl)methyl]-9-methyl-1,5,9-triazacyclododec-1-yl]methyl]pyran-4-one
SMILESCN1CCCN(Cc2occc(=O)c2O)CCCN(Cc2occc(=O)c2O)CCC1
InChIInChI=1S/C22H31N3O6/c1-23-7-2-9-24(15-19-21(28)17(26)5-13-30-19)11-4-12-25(10-3-8-23)16-20-22(29)18(27)6-14-31-20/h5-6,13-14,28-29H,2-4,7-12,15-16H2,1H3
InChIKeyKGXHVKBBVOEENB-UHFFFAOYSA-N
MW433.51 g/mol
LogP1.42
Rot. Bonds4

About 3-hydroxy-2-[[5-[(3-hydroxy-4-oxopyran-2-yl)methyl]-9-methyl-1,5,9-triazacyclododec-1-yl]methyl]pyran-4-one

3-hydroxy-2-[[5-[(3-hydroxy-4-oxopyran-2-yl)methyl]-9-methyl-1,5,9-triazacyclododec-1-yl]methyl]pyran-4-one (PubChem CID 46215041) has the molecular formula C22H31N3O6 and a molecular weight of 433.51 g/mol. Its IUPAC name is 3-hydroxy-2-[[5-[(3-hydroxy-4-oxopyran-2-yl)methyl]-9-methyl-1,5,9-triazacyclododec-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-[[5-[(3-hydroxy-4-oxopyran-2-yl)methyl]-9-methyl-1,5,9-triazacyclododec-1-yl]methyl]pyran-4-one
PubChem CID46215041
Molecular FormulaC22H31N3O6
Molecular Weight433.51 g/mol
Exact Mass433.22
IUPAC Name3-hydroxy-2-[[5-[(3-hydroxy-4-oxopyran-2-yl)methyl]-9-methyl-1,5,9-triazacyclododec-1-yl]methyl]pyran-4-one
SMILESCN1CCCN(Cc2occc(=O)c2O)CCCN(Cc2occc(=O)c2O)CCC1
InChIInChI=1S/C22H31N3O6/c1-23-7-2-9-24(15-19-21(28)17(26)5-13-30-19)11-4-12-25(10-3-8-23)16-20-22(29)18(27)6-14-31-20/h5-6,13-14,28-29H,2-4,7-12,15-16H2,1H3
InChIKeyKGXHVKBBVOEENB-UHFFFAOYSA-N
XLogP1.42
TPSA110.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[5-[(3-hydroxy-4-oxopyran-2-yl)methyl]-9-methyl-1,5,9-triazacyclododec-1-yl]methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-2-[[5-[(3-hydroxy-4-oxopyran-2-yl)methyl]-9-methyl-1,5,9-triazacyclododec-1-yl]methyl]pyran-4-one (CID 46215041) is 3-hydroxy-2-[[5-[(3-hydroxy-4-oxopyran-2-yl)methyl]-9-methyl-1,5,9-triazacyclododec-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-2-[[5-[(3-hydroxy-4-oxopyran-2-yl)methyl]-9-methyl-1,5,9-triazacyclododec-1-yl]methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-2-[[5-[(3-hydroxy-4-oxopyran-2-yl)methyl]-9-methyl-1,5,9-triazacyclododec-1-yl]methyl]pyran-4-one is CN1CCCN(Cc2occc(=O)c2O)CCCN(Cc2occc(=O)c2O)CCC1.
What is the InChIKey of 3-hydroxy-2-[[5-[(3-hydroxy-4-oxopyran-2-yl)methyl]-9-methyl-1,5,9-triazacyclododec-1-yl]methyl]pyran-4-one?
The InChIKey is KGXHVKBBVOEENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O6/c1-23-7-2-9-24(15-19-21(28)17(26)5-13-30-19)11-4-12-25(10-3-8-23)16-20-22(29)18(27)6-14-31-20/h5-6,13-14,28-29H,2-4,7-12,15-16H2,1H3.
What are the key properties of 3-hydroxy-2-[[5-[(3-hydroxy-4-oxopyran-2-yl)methyl]-9-methyl-1,5,9-triazacyclododec-1-yl]methyl]pyran-4-one?
3-hydroxy-2-[[5-[(3-hydroxy-4-oxopyran-2-yl)methyl]-9-methyl-1,5,9-triazacyclododec-1-yl]methyl]pyran-4-one has a molecular weight of 433.51 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[5-[(3-hydroxy-4-oxopyran-2-yl)methyl]-9-methyl-1,5,9-triazacyclododec-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 46215041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).