3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyran-4-one

C22H32N4O6 — CID 46215044

IUPAC3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyran-4-one
SMILESCN1CCN(Cc2occc(=O)c2O)CCN(C)CCN(Cc2occc(=O)c2O)CC1
InChIInChI=1S/C22H32N4O6/c1-23-5-9-25(15-19-21(29)17(27)3-13-31-19)11-7-24(2)8-12-26(10-6-23)16-20-22(30)18(28)4-14-32-20/h3-4,13-14,29-30H,5-12,15-16H2,1-2H3
InChIKeyOZKASHLCXAVARS-UHFFFAOYSA-N
MW448.52 g/mol
LogP0.19
Rot. Bonds4

About 3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyran-4-one

3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyran-4-one (PubChem CID 46215044) has the molecular formula C22H32N4O6 and a molecular weight of 448.52 g/mol. Its IUPAC name is 3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyran-4-one
PubChem CID46215044
Molecular FormulaC22H32N4O6
Molecular Weight448.52 g/mol
Exact Mass448.23
IUPAC Name3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyran-4-one
SMILESCN1CCN(Cc2occc(=O)c2O)CCN(C)CCN(Cc2occc(=O)c2O)CC1
InChIInChI=1S/C22H32N4O6/c1-23-5-9-25(15-19-21(29)17(27)3-13-31-19)11-7-24(2)8-12-26(10-6-23)16-20-22(30)18(28)4-14-32-20/h3-4,13-14,29-30H,5-12,15-16H2,1-2H3
InChIKeyOZKASHLCXAVARS-UHFFFAOYSA-N
XLogP0.19
TPSA113.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyran-4-one (CID 46215044) is 3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyran-4-one is CN1CCN(Cc2occc(=O)c2O)CCN(C)CCN(Cc2occc(=O)c2O)CC1.
What is the InChIKey of 3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyran-4-one?
The InChIKey is OZKASHLCXAVARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O6/c1-23-5-9-25(15-19-21(29)17(27)3-13-31-19)11-7-24(2)8-12-26(10-6-23)16-20-22(30)18(28)4-14-32-20/h3-4,13-14,29-30H,5-12,15-16H2,1-2H3.
What are the key properties of 3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyran-4-one?
3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyran-4-one has a molecular weight of 448.52 g/mol, XLogP of 0.19, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,10-dimethyl-1,4,7,10-tetrazacyclododec-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 46215044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).