(9aS)-8-hexyl-6-[(4-hydroxyphenyl)methyl]-1,2-dimethyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione

C21H32N4O3 — CID 143145096

IUPAC(9aS)-8-hexyl-6-[(4-hydroxyphenyl)methyl]-1,2-dimethyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
SMILESCCCCCCN1C[C@H]2N(C(=O)CN(C)N2C)C(Cc2ccc(O)cc2)C1=O
InChIInChI=1S/C21H32N4O3/c1-4-5-6-7-12-24-14-19-23(3)22(2)15-20(27)25(19)18(21(24)28)13-16-8-10-17(26)11-9-16/h8-11,18-19,26H,4-7,12-15H2,1-3H3/t18?,19-/m1/s1
InChIKeyRDWOVORNFQFGHO-MUMRKEEXSA-N
MW388.51 g/mol
LogP1.67
Rot. Bonds7

About (9aS)-8-hexyl-6-[(4-hydroxyphenyl)methyl]-1,2-dimethyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione

(9aS)-8-hexyl-6-[(4-hydroxyphenyl)methyl]-1,2-dimethyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione (PubChem CID 143145096) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is (9aS)-8-hexyl-6-[(4-hydroxyphenyl)methyl]-1,2-dimethyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione.

Molecular Properties

Compound Name(9aS)-8-hexyl-6-[(4-hydroxyphenyl)methyl]-1,2-dimethyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
PubChem CID143145096
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Name(9aS)-8-hexyl-6-[(4-hydroxyphenyl)methyl]-1,2-dimethyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione
SMILESCCCCCCN1C[C@H]2N(C(=O)CN(C)N2C)C(Cc2ccc(O)cc2)C1=O
InChIInChI=1S/C21H32N4O3/c1-4-5-6-7-12-24-14-19-23(3)22(2)15-20(27)25(19)18(21(24)28)13-16-8-10-17(26)11-9-16/h8-11,18-19,26H,4-7,12-15H2,1-3H3/t18?,19-/m1/s1
InChIKeyRDWOVORNFQFGHO-MUMRKEEXSA-N
XLogP1.67
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (9aS)-8-hexyl-6-[(4-hydroxyphenyl)methyl]-1,2-dimethyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione?
The IUPAC name of (9aS)-8-hexyl-6-[(4-hydroxyphenyl)methyl]-1,2-dimethyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione (CID 143145096) is (9aS)-8-hexyl-6-[(4-hydroxyphenyl)methyl]-1,2-dimethyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione.
What is the SMILES notation for (9aS)-8-hexyl-6-[(4-hydroxyphenyl)methyl]-1,2-dimethyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione?
The canonical SMILES for (9aS)-8-hexyl-6-[(4-hydroxyphenyl)methyl]-1,2-dimethyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione is CCCCCCN1C[C@H]2N(C(=O)CN(C)N2C)C(Cc2ccc(O)cc2)C1=O.
What is the InChIKey of (9aS)-8-hexyl-6-[(4-hydroxyphenyl)methyl]-1,2-dimethyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione?
The InChIKey is RDWOVORNFQFGHO-MUMRKEEXSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-4-5-6-7-12-24-14-19-23(3)22(2)15-20(27)25(19)18(21(24)28)13-16-8-10-17(26)11-9-16/h8-11,18-19,26H,4-7,12-15H2,1-3H3/t18?,19-/m1/s1.
What are the key properties of (9aS)-8-hexyl-6-[(4-hydroxyphenyl)methyl]-1,2-dimethyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione?
(9aS)-8-hexyl-6-[(4-hydroxyphenyl)methyl]-1,2-dimethyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione has a molecular weight of 388.51 g/mol, XLogP of 1.67, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-8-hexyl-6-[(4-hydroxyphenyl)methyl]-1,2-dimethyl-3,6,9,9a-tetrahydropyrazino[2,1-c][1,2,4]triazine-4,7-dione is sourced from PubChem (CID 143145096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).