2-[[4-ethyl-7-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-1,4,7-triazecan-1-yl]methyl]-3-hydroxypyran-4-one

C23H35N3O5 — CID 89060740

IUPAC2-[[4-ethyl-7-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-1,4,7-triazecan-1-yl]methyl]-3-hydroxypyran-4-one
SMILESC/C=C\C(=O)/C(O)=C(\C)CN1CCCN(Cc2occc(=O)c2O)CCN(CC)CC1
InChIInChI=1S/C23H35N3O5/c1-4-7-19(27)22(29)18(3)16-25-9-6-10-26(14-12-24(5-2)11-13-25)17-21-23(30)20(28)8-15-31-21/h4,7-8,15,29-30H,5-6,9-14,16-17H2,1-3H3/b7-4-,22-18-
InChIKeyBGHVCDLOZIWKHE-WLEMRTMJSA-N
MW433.55 g/mol
LogP2.15
Rot. Bonds7

About 2-[[4-ethyl-7-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-1,4,7-triazecan-1-yl]methyl]-3-hydroxypyran-4-one

2-[[4-ethyl-7-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-1,4,7-triazecan-1-yl]methyl]-3-hydroxypyran-4-one (PubChem CID 89060740) has the molecular formula C23H35N3O5 and a molecular weight of 433.55 g/mol. Its IUPAC name is 2-[[4-ethyl-7-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-1,4,7-triazecan-1-yl]methyl]-3-hydroxypyran-4-one.

Molecular Properties

Compound Name2-[[4-ethyl-7-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-1,4,7-triazecan-1-yl]methyl]-3-hydroxypyran-4-one
PubChem CID89060740
Molecular FormulaC23H35N3O5
Molecular Weight433.55 g/mol
Exact Mass433.26
IUPAC Name2-[[4-ethyl-7-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-1,4,7-triazecan-1-yl]methyl]-3-hydroxypyran-4-one
SMILESC/C=C\C(=O)/C(O)=C(\C)CN1CCCN(Cc2occc(=O)c2O)CCN(CC)CC1
InChIInChI=1S/C23H35N3O5/c1-4-7-19(27)22(29)18(3)16-25-9-6-10-26(14-12-24(5-2)11-13-25)17-21-23(30)20(28)8-15-31-21/h4,7-8,15,29-30H,5-6,9-14,16-17H2,1-3H3/b7-4-,22-18-
InChIKeyBGHVCDLOZIWKHE-WLEMRTMJSA-N
XLogP2.15
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[4-ethyl-7-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-1,4,7-triazecan-1-yl]methyl]-3-hydroxypyran-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
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-[[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
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
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
2-[[ethyl-[3-[ethyl-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one
CID 89060834
3-hydroxy-2-[[8-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-1-oxa-5,8-diazacycloundec-5-yl]methyl]pyran-4-one
CID 89060835
3-hydroxy-2-[[2-[[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-methylamino]ethyl-methylamino]methyl]pyran-4-one
CID 89431627
2-[[ethyl-[3-[[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-methylamino]propyl]amino]methyl]-3-hydroxypyran-4-one
CID 89431637

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-7-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-1,4,7-triazecan-1-yl]methyl]-3-hydroxypyran-4-one?
The IUPAC name of 2-[[4-ethyl-7-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-1,4,7-triazecan-1-yl]methyl]-3-hydroxypyran-4-one (CID 89060740) is 2-[[4-ethyl-7-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-1,4,7-triazecan-1-yl]methyl]-3-hydroxypyran-4-one.
What is the SMILES notation for 2-[[4-ethyl-7-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-1,4,7-triazecan-1-yl]methyl]-3-hydroxypyran-4-one?
The canonical SMILES for 2-[[4-ethyl-7-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-1,4,7-triazecan-1-yl]methyl]-3-hydroxypyran-4-one is C/C=C\C(=O)/C(O)=C(\C)CN1CCCN(Cc2occc(=O)c2O)CCN(CC)CC1.
What is the InChIKey of 2-[[4-ethyl-7-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-1,4,7-triazecan-1-yl]methyl]-3-hydroxypyran-4-one?
The InChIKey is BGHVCDLOZIWKHE-WLEMRTMJSA-N. The full InChI is InChI=1S/C23H35N3O5/c1-4-7-19(27)22(29)18(3)16-25-9-6-10-26(14-12-24(5-2)11-13-25)17-21-23(30)20(28)8-15-31-21/h4,7-8,15,29-30H,5-6,9-14,16-17H2,1-3H3/b7-4-,22-18-.
What are the key properties of 2-[[4-ethyl-7-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-1,4,7-triazecan-1-yl]methyl]-3-hydroxypyran-4-one?
2-[[4-ethyl-7-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-1,4,7-triazecan-1-yl]methyl]-3-hydroxypyran-4-one has a molecular weight of 433.55 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-7-[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-1,4,7-triazecan-1-yl]methyl]-3-hydroxypyran-4-one is sourced from PubChem (CID 89060740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).