4-methyl-2-[4-[4-[(3E)-8-methylnona-3,8-dien-5-yn-3-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione

C22H33N5O2 — CID 143272452

IUPAC4-methyl-2-[4-[4-[(3E)-8-methylnona-3,8-dien-5-yn-3-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione
SMILESC=C(C)CC#C/C=C(\CC)N1CCN(CCCCn2ncc(=O)n(C)c2=O)CC1
InChIInChI=1S/C22H33N5O2/c1-5-20(11-7-6-10-19(2)3)26-16-14-25(15-17-26)12-8-9-13-27-22(29)24(4)21(28)18-23-27/h11,18H,2,5,8-10,12-17H2,1,3-4H3/b20-11+
InChIKeyHRUMDPCJGJUXOO-RGVLZGJSSA-N
MW399.54 g/mol
LogP1.60
Rot. Bonds8

About 4-methyl-2-[4-[4-[(3E)-8-methylnona-3,8-dien-5-yn-3-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione

4-methyl-2-[4-[4-[(3E)-8-methylnona-3,8-dien-5-yn-3-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione (PubChem CID 143272452) has the molecular formula C22H33N5O2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 4-methyl-2-[4-[4-[(3E)-8-methylnona-3,8-dien-5-yn-3-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name4-methyl-2-[4-[4-[(3E)-8-methylnona-3,8-dien-5-yn-3-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione
PubChem CID143272452
Molecular FormulaC22H33N5O2
Molecular Weight399.54 g/mol
Exact Mass399.26
IUPAC Name4-methyl-2-[4-[4-[(3E)-8-methylnona-3,8-dien-5-yn-3-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione
SMILESC=C(C)CC#C/C=C(\CC)N1CCN(CCCCn2ncc(=O)n(C)c2=O)CC1
InChIInChI=1S/C22H33N5O2/c1-5-20(11-7-6-10-19(2)3)26-16-14-25(15-17-26)12-8-9-13-27-22(29)24(4)21(28)18-23-27/h11,18H,2,5,8-10,12-17H2,1,3-4H3/b20-11+
InChIKeyHRUMDPCJGJUXOO-RGVLZGJSSA-N
XLogP1.60
TPSA63.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[4-[4-[(3E)-8-methylnona-3,8-dien-5-yn-3-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 4-methyl-2-[4-[4-[(3E)-8-methylnona-3,8-dien-5-yn-3-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione (CID 143272452) is 4-methyl-2-[4-[4-[(3E)-8-methylnona-3,8-dien-5-yn-3-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 4-methyl-2-[4-[4-[(3E)-8-methylnona-3,8-dien-5-yn-3-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 4-methyl-2-[4-[4-[(3E)-8-methylnona-3,8-dien-5-yn-3-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione is C=C(C)CC#C/C=C(\CC)N1CCN(CCCCn2ncc(=O)n(C)c2=O)CC1.
What is the InChIKey of 4-methyl-2-[4-[4-[(3E)-8-methylnona-3,8-dien-5-yn-3-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione?
The InChIKey is HRUMDPCJGJUXOO-RGVLZGJSSA-N. The full InChI is InChI=1S/C22H33N5O2/c1-5-20(11-7-6-10-19(2)3)26-16-14-25(15-17-26)12-8-9-13-27-22(29)24(4)21(28)18-23-27/h11,18H,2,5,8-10,12-17H2,1,3-4H3/b20-11+.
What are the key properties of 4-methyl-2-[4-[4-[(3E)-8-methylnona-3,8-dien-5-yn-3-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione?
4-methyl-2-[4-[4-[(3E)-8-methylnona-3,8-dien-5-yn-3-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione has a molecular weight of 399.54 g/mol, XLogP of 1.60, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[4-[4-[(3E)-8-methylnona-3,8-dien-5-yn-3-yl]piperazin-1-yl]butyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 143272452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).