3-hydroxy-2-[[8-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]pyran-4-one

C24H36N4O6 — CID 46215213

IUPAC3-hydroxy-2-[[8-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]pyran-4-one
SMILESCN1CCCN(Cc2occc(=O)c2O)CCN(C)CCCN(Cc2occc(=O)c2O)CC1
InChIInChI=1S/C24H36N4O6/c1-25-7-3-9-28(18-22-24(32)20(30)6-16-34-22)14-12-26(2)8-4-10-27(13-11-25)17-21-23(31)19(29)5-15-33-21/h5-6,15-16,31-32H,3-4,7-14,17-18H2,1-2H3
InChIKeyCFIBOWWFIIMTGK-UHFFFAOYSA-N
MW476.57 g/mol
LogP0.97
Rot. Bonds4

About 3-hydroxy-2-[[8-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]pyran-4-one

3-hydroxy-2-[[8-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]pyran-4-one (PubChem CID 46215213) has the molecular formula C24H36N4O6 and a molecular weight of 476.57 g/mol. Its IUPAC name is 3-hydroxy-2-[[8-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-[[8-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]pyran-4-one
PubChem CID46215213
Molecular FormulaC24H36N4O6
Molecular Weight476.57 g/mol
Exact Mass476.26
IUPAC Name3-hydroxy-2-[[8-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]pyran-4-one
SMILESCN1CCCN(Cc2occc(=O)c2O)CCN(C)CCCN(Cc2occc(=O)c2O)CC1
InChIInChI=1S/C24H36N4O6/c1-25-7-3-9-28(18-22-24(32)20(30)6-16-34-22)14-12-26(2)8-4-10-27(13-11-25)17-21-23(31)19(29)5-15-33-21/h5-6,15-16,31-32H,3-4,7-14,17-18H2,1-2H3
InChIKeyCFIBOWWFIIMTGK-UHFFFAOYSA-N
XLogP0.97
TPSA113.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-hydroxy-2-[[8-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]pyran-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[8-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-2-[[8-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]pyran-4-one (CID 46215213) is 3-hydroxy-2-[[8-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-2-[[8-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-2-[[8-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]pyran-4-one is CN1CCCN(Cc2occc(=O)c2O)CCN(C)CCCN(Cc2occc(=O)c2O)CC1.
What is the InChIKey of 3-hydroxy-2-[[8-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]pyran-4-one?
The InChIKey is CFIBOWWFIIMTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O6/c1-25-7-3-9-28(18-22-24(32)20(30)6-16-34-22)14-12-26(2)8-4-10-27(13-11-25)17-21-23(31)19(29)5-15-33-21/h5-6,15-16,31-32H,3-4,7-14,17-18H2,1-2H3.
What are the key properties of 3-hydroxy-2-[[8-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]pyran-4-one?
3-hydroxy-2-[[8-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]pyran-4-one has a molecular weight of 476.57 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[8-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 46215213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).