ethane;2-[4-[4-[(3E,5E,7Z)-5-ethenyl-9-hydroxy-6-methylnona-3,5,7-trien-4-yl]piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione

C26H43N5O3 — CID 143272448

IUPACethane;2-[4-[4-[(3E,5E,7Z)-5-ethenyl-9-hydroxy-6-methylnona-3,5,7-trien-4-yl]piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione
SMILESC=CC(/C(=C\CC)N1CCN(CCCCn2ncc(=O)n(C)c2=O)CC1)=C(C)\C=C/CO.CC
InChIInChI=1S/C24H37N5O3.C2H6/c1-5-10-22(21(6-2)20(3)11-9-18-30)28-16-14-27(15-17-28)12-7-8-13-29-24(32)26(4)23(31)19-25-29;1-2/h6,9-11,19,30H,2,5,7-8,12-18H2,1,3-4H3;1-2H3/b11-9-,21-20+,22-10+;
InChIKeyVUVMHCKRDFDWER-AZGYPPIVSA-N
MW473.66 g/mol
LogP2.71
Rot. Bonds11

About ethane;2-[4-[4-[(3E,5E,7Z)-5-ethenyl-9-hydroxy-6-methylnona-3,5,7-trien-4-yl]piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione

ethane;2-[4-[4-[(3E,5E,7Z)-5-ethenyl-9-hydroxy-6-methylnona-3,5,7-trien-4-yl]piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione (PubChem CID 143272448) has the molecular formula C26H43N5O3 and a molecular weight of 473.66 g/mol. Its IUPAC name is ethane;2-[4-[4-[(3E,5E,7Z)-5-ethenyl-9-hydroxy-6-methylnona-3,5,7-trien-4-yl]piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Nameethane;2-[4-[4-[(3E,5E,7Z)-5-ethenyl-9-hydroxy-6-methylnona-3,5,7-trien-4-yl]piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione
PubChem CID143272448
Molecular FormulaC26H43N5O3
Molecular Weight473.66 g/mol
Exact Mass473.34
IUPAC Nameethane;2-[4-[4-[(3E,5E,7Z)-5-ethenyl-9-hydroxy-6-methylnona-3,5,7-trien-4-yl]piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione
SMILESC=CC(/C(=C\CC)N1CCN(CCCCn2ncc(=O)n(C)c2=O)CC1)=C(C)\C=C/CO.CC
InChIInChI=1S/C24H37N5O3.C2H6/c1-5-10-22(21(6-2)20(3)11-9-18-30)28-16-14-27(15-17-28)12-7-8-13-29-24(32)26(4)23(31)19-25-29;1-2/h6,9-11,19,30H,2,5,7-8,12-18H2,1,3-4H3;1-2H3/b11-9-,21-20+,22-10+;
InChIKeyVUVMHCKRDFDWER-AZGYPPIVSA-N
XLogP2.71
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.66
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;2-[4-[4-[(3E,5E,7Z)-5-ethenyl-9-hydroxy-6-methylnona-3,5,7-trien-4-yl]piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione 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 ethane;2-[4-[4-[(3E,5E,7Z)-5-ethenyl-9-hydroxy-6-methylnona-3,5,7-trien-4-yl]piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione?
The IUPAC name of ethane;2-[4-[4-[(3E,5E,7Z)-5-ethenyl-9-hydroxy-6-methylnona-3,5,7-trien-4-yl]piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione (CID 143272448) is ethane;2-[4-[4-[(3E,5E,7Z)-5-ethenyl-9-hydroxy-6-methylnona-3,5,7-trien-4-yl]piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione.
What is the SMILES notation for ethane;2-[4-[4-[(3E,5E,7Z)-5-ethenyl-9-hydroxy-6-methylnona-3,5,7-trien-4-yl]piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione?
The canonical SMILES for ethane;2-[4-[4-[(3E,5E,7Z)-5-ethenyl-9-hydroxy-6-methylnona-3,5,7-trien-4-yl]piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione is C=CC(/C(=C\CC)N1CCN(CCCCn2ncc(=O)n(C)c2=O)CC1)=C(C)\C=C/CO.CC.
What is the InChIKey of ethane;2-[4-[4-[(3E,5E,7Z)-5-ethenyl-9-hydroxy-6-methylnona-3,5,7-trien-4-yl]piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione?
The InChIKey is VUVMHCKRDFDWER-AZGYPPIVSA-N. The full InChI is InChI=1S/C24H37N5O3.C2H6/c1-5-10-22(21(6-2)20(3)11-9-18-30)28-16-14-27(15-17-28)12-7-8-13-29-24(32)26(4)23(31)19-25-29;1-2/h6,9-11,19,30H,2,5,7-8,12-18H2,1,3-4H3;1-2H3/b11-9-,21-20+,22-10+;.
What are the key properties of ethane;2-[4-[4-[(3E,5E,7Z)-5-ethenyl-9-hydroxy-6-methylnona-3,5,7-trien-4-yl]piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione?
ethane;2-[4-[4-[(3E,5E,7Z)-5-ethenyl-9-hydroxy-6-methylnona-3,5,7-trien-4-yl]piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione has a molecular weight of 473.66 g/mol, XLogP of 2.71, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[4-[4-[(3E,5E,7Z)-5-ethenyl-9-hydroxy-6-methylnona-3,5,7-trien-4-yl]piperazin-1-yl]butyl]-4-methyl-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 143272448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).