2-[[hexa-1,3,5-triynyl-[3-[hexa-1,3,5-triynyl-[3-[hexa-1,3,5-triynyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]propyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one

C36H25N3O6 — CID 58083652

IUPAC2-[[hexa-1,3,5-triynyl-[3-[hexa-1,3,5-triynyl-[3-[hexa-1,3,5-triynyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]propyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one
SMILESC#CC#CC#CN(CCCN(C#CC#CC#C)Cc1occc(=O)c1O)CCCN(C#CC#CC#C)Cc1occc(=O)c1O
InChIInChI=1S/C36H25N3O6/c1-4-7-10-13-20-37(23-16-25-38(21-14-11-8-5-2)29-33-35(42)31(40)18-27-44-33)24-17-26-39(22-15-12-9-6-3)30-34-36(43)32(41)19-28-45-34/h1-3,18-19,27-28,42-43H,16-17,23-26,29-30H2
InChIKeyVGSRCRPSLIFWKB-UHFFFAOYSA-N
MW595.61 g/mol
LogP1.18
Rot. Bonds12

About 2-[[hexa-1,3,5-triynyl-[3-[hexa-1,3,5-triynyl-[3-[hexa-1,3,5-triynyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]propyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one

2-[[hexa-1,3,5-triynyl-[3-[hexa-1,3,5-triynyl-[3-[hexa-1,3,5-triynyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]propyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one (PubChem CID 58083652) has the molecular formula C36H25N3O6 and a molecular weight of 595.61 g/mol. Its IUPAC name is 2-[[hexa-1,3,5-triynyl-[3-[hexa-1,3,5-triynyl-[3-[hexa-1,3,5-triynyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]propyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one.

Molecular Properties

Compound Name2-[[hexa-1,3,5-triynyl-[3-[hexa-1,3,5-triynyl-[3-[hexa-1,3,5-triynyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]propyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one
PubChem CID58083652
Molecular FormulaC36H25N3O6
Molecular Weight595.61 g/mol
Exact Mass595.17
IUPAC Name2-[[hexa-1,3,5-triynyl-[3-[hexa-1,3,5-triynyl-[3-[hexa-1,3,5-triynyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]propyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one
SMILESC#CC#CC#CN(CCCN(C#CC#CC#C)Cc1occc(=O)c1O)CCCN(C#CC#CC#C)Cc1occc(=O)c1O
InChIInChI=1S/C36H25N3O6/c1-4-7-10-13-20-37(23-16-25-38(21-14-11-8-5-2)29-33-35(42)31(40)18-27-44-33)24-17-26-39(22-15-12-9-6-3)30-34-36(43)32(41)19-28-45-34/h1-3,18-19,27-28,42-43H,16-17,23-26,29-30H2
InChIKeyVGSRCRPSLIFWKB-UHFFFAOYSA-N
XLogP1.18
TPSA110.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.61
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[[hexa-1,3,5-triynyl-[3-[hexa-1,3,5-triynyl-[3-[hexa-1,3,5-triynyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]propyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one with MolForge

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Launch Full Analysis

Related Compounds

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]-1-oxa-5,8-diazacycloundec-5-yl]methyl]pyran-4-one
CID 46215043
3-Hydroxy-2-[[10-[(3-hydroxy-4-oxopyran-2-yl)methyl]-1,7-dioxa-4,10-diazacyclododec-4-yl]methyl]pyran-4-one
CID 46215212
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
2-[[Ethyl-[5-[ethyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]pentyl]amino]methyl]-3-hydroxypyran-4-one;yttrium
CID 58083650
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
2-[[ethyl-[3-[[(2Z,5Z)-3-hydroxy-2-methyl-4-oxohepta-2,5-dienyl]-methylamino]propyl]amino]methyl]-3-hydroxypyran-4-one
CID 89431637
2-[[Ethyl(propyl)amino]methyl]-3-hydroxypyran-4-one
CID 91395945

Frequently Asked Questions

What is the IUPAC name of 2-[[hexa-1,3,5-triynyl-[3-[hexa-1,3,5-triynyl-[3-[hexa-1,3,5-triynyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]propyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one?
The IUPAC name of 2-[[hexa-1,3,5-triynyl-[3-[hexa-1,3,5-triynyl-[3-[hexa-1,3,5-triynyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]propyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one (CID 58083652) is 2-[[hexa-1,3,5-triynyl-[3-[hexa-1,3,5-triynyl-[3-[hexa-1,3,5-triynyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]propyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one.
What is the SMILES notation for 2-[[hexa-1,3,5-triynyl-[3-[hexa-1,3,5-triynyl-[3-[hexa-1,3,5-triynyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]propyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one?
The canonical SMILES for 2-[[hexa-1,3,5-triynyl-[3-[hexa-1,3,5-triynyl-[3-[hexa-1,3,5-triynyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]propyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one is C#CC#CC#CN(CCCN(C#CC#CC#C)Cc1occc(=O)c1O)CCCN(C#CC#CC#C)Cc1occc(=O)c1O.
What is the InChIKey of 2-[[hexa-1,3,5-triynyl-[3-[hexa-1,3,5-triynyl-[3-[hexa-1,3,5-triynyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]propyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one?
The InChIKey is VGSRCRPSLIFWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25N3O6/c1-4-7-10-13-20-37(23-16-25-38(21-14-11-8-5-2)29-33-35(42)31(40)18-27-44-33)24-17-26-39(22-15-12-9-6-3)30-34-36(43)32(41)19-28-45-34/h1-3,18-19,27-28,42-43H,16-17,23-26,29-30H2.
What are the key properties of 2-[[hexa-1,3,5-triynyl-[3-[hexa-1,3,5-triynyl-[3-[hexa-1,3,5-triynyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]propyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one?
2-[[hexa-1,3,5-triynyl-[3-[hexa-1,3,5-triynyl-[3-[hexa-1,3,5-triynyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]propyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one has a molecular weight of 595.61 g/mol, XLogP of 1.18, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[hexa-1,3,5-triynyl-[3-[hexa-1,3,5-triynyl-[3-[hexa-1,3,5-triynyl-[(3-hydroxy-4-oxopyran-2-yl)methyl]amino]propyl]amino]propyl]amino]methyl]-3-hydroxypyran-4-one is sourced from PubChem (CID 58083652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).