3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,10,13-trimethyl-1,4,7,10,13-pentazacyclopentadec-1-yl]methyl]pyran-4-one

C25H39N5O6 — CID 46215214

IUPAC3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,10,13-trimethyl-1,4,7,10,13-pentazacyclopentadec-1-yl]methyl]pyran-4-one
SMILESCN1CCN(C)CCN(Cc2occc(=O)c2O)CCN(C)CCN(Cc2occc(=O)c2O)CC1
InChIInChI=1S/C25H39N5O6/c1-26-6-7-27(2)9-13-30(19-23-25(34)21(32)5-17-36-23)15-11-28(3)10-14-29(12-8-26)18-22-24(33)20(31)4-16-35-22/h4-5,16-17,33-34H,6-15,18-19H2,1-3H3
InChIKeyYNCJWUVWXVBUOP-UHFFFAOYSA-N
MW505.62 g/mol
LogP0.12
Rot. Bonds4

About 3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,10,13-trimethyl-1,4,7,10,13-pentazacyclopentadec-1-yl]methyl]pyran-4-one

3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,10,13-trimethyl-1,4,7,10,13-pentazacyclopentadec-1-yl]methyl]pyran-4-one (PubChem CID 46215214) has the molecular formula C25H39N5O6 and a molecular weight of 505.62 g/mol. Its IUPAC name is 3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,10,13-trimethyl-1,4,7,10,13-pentazacyclopentadec-1-yl]methyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,10,13-trimethyl-1,4,7,10,13-pentazacyclopentadec-1-yl]methyl]pyran-4-one
PubChem CID46215214
Molecular FormulaC25H39N5O6
Molecular Weight505.62 g/mol
Exact Mass505.29
IUPAC Name3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,10,13-trimethyl-1,4,7,10,13-pentazacyclopentadec-1-yl]methyl]pyran-4-one
SMILESCN1CCN(C)CCN(Cc2occc(=O)c2O)CCN(C)CCN(Cc2occc(=O)c2O)CC1
InChIInChI=1S/C25H39N5O6/c1-26-6-7-27(2)9-13-30(19-23-25(34)21(32)5-17-36-23)15-11-28(3)10-14-29(12-8-26)18-22-24(33)20(31)4-16-35-22/h4-5,16-17,33-34H,6-15,18-19H2,1-3H3
InChIKeyYNCJWUVWXVBUOP-UHFFFAOYSA-N
XLogP0.12
TPSA117.08 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.62
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,10,13-trimethyl-1,4,7,10,13-pentazacyclopentadec-1-yl]methyl]pyran-4-one with MolForge

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Related Compounds

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
3-Hydroxy-2-[[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]methyl]pyran-4-one
CID 46200934
3-Hydroxy-2-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-6-methyl-pyran-4-one
CID 71591127
(3-Hydroxy-4-oxopyran-2-yl)methyl-[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylazaniumyl]ethyl]-methylazanium;diperchlorate;dihydrate
CID 139092178
3-Hydroxy-2-[[4-(2-methoxyethyl)piperazin-1-yl]methyl]-6-methyl-pyran-4-one
CID 71590995
2-[[4-(2-Ethoxyethyl)piperazin-1-yl]methyl]-3-hydroxy-6-methyl-pyran-4-one
CID 71591132
5-Hydroxy-2-[(4-methylpiperazin-1-yl)methyl]pyran-4-one
CID 45093780
2-[[Ethyl-[3-[ethyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one
CID 46214886
3-Hydroxy-2-[[2-[2-[(3-hydroxy-4-oxopyran-2-yl)methyl-methylamino]ethyl-methylamino]ethyl-methylamino]methyl]pyran-4-one
CID 46214887
3-Hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,7-oxadiazonan-4-yl]methyl]pyran-4-one
CID 46215040
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
2-[[4-Ethyl-7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,4,7-triazecan-1-yl]methyl]-3-hydroxypyran-4-one
CID 46215042

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,10,13-trimethyl-1,4,7,10,13-pentazacyclopentadec-1-yl]methyl]pyran-4-one?
The IUPAC name of 3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,10,13-trimethyl-1,4,7,10,13-pentazacyclopentadec-1-yl]methyl]pyran-4-one (CID 46215214) is 3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,10,13-trimethyl-1,4,7,10,13-pentazacyclopentadec-1-yl]methyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,10,13-trimethyl-1,4,7,10,13-pentazacyclopentadec-1-yl]methyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,10,13-trimethyl-1,4,7,10,13-pentazacyclopentadec-1-yl]methyl]pyran-4-one is CN1CCN(C)CCN(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]-4,10,13-trimethyl-1,4,7,10,13-pentazacyclopentadec-1-yl]methyl]pyran-4-one?
The InChIKey is YNCJWUVWXVBUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O6/c1-26-6-7-27(2)9-13-30(19-23-25(34)21(32)5-17-36-23)15-11-28(3)10-14-29(12-8-26)18-22-24(33)20(31)4-16-35-22/h4-5,16-17,33-34H,6-15,18-19H2,1-3H3.
What are the key properties of 3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,10,13-trimethyl-1,4,7,10,13-pentazacyclopentadec-1-yl]methyl]pyran-4-one?
3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,10,13-trimethyl-1,4,7,10,13-pentazacyclopentadec-1-yl]methyl]pyran-4-one has a molecular weight of 505.62 g/mol, XLogP of 0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[7-[(3-hydroxy-4-oxopyran-2-yl)methyl]-4,10,13-trimethyl-1,4,7,10,13-pentazacyclopentadec-1-yl]methyl]pyran-4-one is sourced from PubChem (CID 46215214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).