9-[2-[(3Z,5Z)-cycloocta-3,5-dien-1-yl]ethyl]-7-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-methyl-3-methylidene-4,6,7,8-tetrahydropyrazino[1,2-a]pyrimidine

C26H37N3 — CID 138718125

IUPAC9-[2-[(3Z,5Z)-cycloocta-3,5-dien-1-yl]ethyl]-7-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-methyl-3-methylidene-4,6,7,8-tetrahydropyrazino[1,2-a]pyrimidine
SMILESC=C1CN2CC(C(/C=C\C)=C/CC)NC(CCC3C/C=C\C=C/CC3)=C2N=C1C
InChIInChI=1S/C26H37N3/c1-5-12-23(13-6-2)25-19-29-18-20(3)21(4)27-26(29)24(28-25)17-16-22-14-10-8-7-9-11-15-22/h5,7-10,12-13,22,25,28H,3,6,11,14-19H2,1-2,4H3/b9-7-,10-8-,12-5-,23-13+
InChIKeyLBZGGXXFZTUOEM-KUTMDDRWSA-N
MW391.60 g/mol
LogP6.07
Rot. Bonds6

About 9-[2-[(3Z,5Z)-cycloocta-3,5-dien-1-yl]ethyl]-7-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-methyl-3-methylidene-4,6,7,8-tetrahydropyrazino[1,2-a]pyrimidine

9-[2-[(3Z,5Z)-cycloocta-3,5-dien-1-yl]ethyl]-7-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-methyl-3-methylidene-4,6,7,8-tetrahydropyrazino[1,2-a]pyrimidine (PubChem CID 138718125) has the molecular formula C26H37N3 and a molecular weight of 391.60 g/mol. Its IUPAC name is 9-[2-[(3Z,5Z)-cycloocta-3,5-dien-1-yl]ethyl]-7-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-methyl-3-methylidene-4,6,7,8-tetrahydropyrazino[1,2-a]pyrimidine.

Molecular Properties

Compound Name9-[2-[(3Z,5Z)-cycloocta-3,5-dien-1-yl]ethyl]-7-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-methyl-3-methylidene-4,6,7,8-tetrahydropyrazino[1,2-a]pyrimidine
PubChem CID138718125
Molecular FormulaC26H37N3
Molecular Weight391.60 g/mol
Exact Mass391.30
IUPAC Name9-[2-[(3Z,5Z)-cycloocta-3,5-dien-1-yl]ethyl]-7-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-methyl-3-methylidene-4,6,7,8-tetrahydropyrazino[1,2-a]pyrimidine
SMILESC=C1CN2CC(C(/C=C\C)=C/CC)NC(CCC3C/C=C\C=C/CC3)=C2N=C1C
InChIInChI=1S/C26H37N3/c1-5-12-23(13-6-2)25-19-29-18-20(3)21(4)27-26(29)24(28-25)17-16-22-14-10-8-7-9-11-15-22/h5,7-10,12-13,22,25,28H,3,6,11,14-19H2,1-2,4H3/b9-7-,10-8-,12-5-,23-13+
InChIKeyLBZGGXXFZTUOEM-KUTMDDRWSA-N
XLogP6.07
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.60
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9-[2-[(3Z,5Z)-cycloocta-3,5-dien-1-yl]ethyl]-7-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-methyl-3-methylidene-4,6,7,8-tetrahydropyrazino[1,2-a]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[2-[(3Z,5Z)-cycloocta-3,5-dien-1-yl]ethyl]-7-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-methyl-3-methylidene-4,6,7,8-tetrahydropyrazino[1,2-a]pyrimidine?
The IUPAC name of 9-[2-[(3Z,5Z)-cycloocta-3,5-dien-1-yl]ethyl]-7-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-methyl-3-methylidene-4,6,7,8-tetrahydropyrazino[1,2-a]pyrimidine (CID 138718125) is 9-[2-[(3Z,5Z)-cycloocta-3,5-dien-1-yl]ethyl]-7-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-methyl-3-methylidene-4,6,7,8-tetrahydropyrazino[1,2-a]pyrimidine.
What is the SMILES notation for 9-[2-[(3Z,5Z)-cycloocta-3,5-dien-1-yl]ethyl]-7-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-methyl-3-methylidene-4,6,7,8-tetrahydropyrazino[1,2-a]pyrimidine?
The canonical SMILES for 9-[2-[(3Z,5Z)-cycloocta-3,5-dien-1-yl]ethyl]-7-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-methyl-3-methylidene-4,6,7,8-tetrahydropyrazino[1,2-a]pyrimidine is C=C1CN2CC(C(/C=C\C)=C/CC)NC(CCC3C/C=C\C=C/CC3)=C2N=C1C.
What is the InChIKey of 9-[2-[(3Z,5Z)-cycloocta-3,5-dien-1-yl]ethyl]-7-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-methyl-3-methylidene-4,6,7,8-tetrahydropyrazino[1,2-a]pyrimidine?
The InChIKey is LBZGGXXFZTUOEM-KUTMDDRWSA-N. The full InChI is InChI=1S/C26H37N3/c1-5-12-23(13-6-2)25-19-29-18-20(3)21(4)27-26(29)24(28-25)17-16-22-14-10-8-7-9-11-15-22/h5,7-10,12-13,22,25,28H,3,6,11,14-19H2,1-2,4H3/b9-7-,10-8-,12-5-,23-13+.
What are the key properties of 9-[2-[(3Z,5Z)-cycloocta-3,5-dien-1-yl]ethyl]-7-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-methyl-3-methylidene-4,6,7,8-tetrahydropyrazino[1,2-a]pyrimidine?
9-[2-[(3Z,5Z)-cycloocta-3,5-dien-1-yl]ethyl]-7-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-methyl-3-methylidene-4,6,7,8-tetrahydropyrazino[1,2-a]pyrimidine has a molecular weight of 391.60 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[(3Z,5Z)-cycloocta-3,5-dien-1-yl]ethyl]-7-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-methyl-3-methylidene-4,6,7,8-tetrahydropyrazino[1,2-a]pyrimidine is sourced from PubChem (CID 138718125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).