10-cyclohepta-1,3,5,6-tetraen-1-yl-2-[[4-(5-methyl-4,5-dihydro-2H-pyrimidin-3-yl)cyclohepta-1,3,5-trien-1-yl]methyl]-4,6,9,10-tetrahydro-[1,3,5]triazino[1,2-a]azepine

C28H31N5 — CID 91546958

IUPAC10-cyclohepta-1,3,5,6-tetraen-1-yl-2-[[4-(5-methyl-4,5-dihydro-2H-pyrimidin-3-yl)cyclohepta-1,3,5-trien-1-yl]methyl]-4,6,9,10-tetrahydro-[1,3,5]triazino[1,2-a]azepine
SMILESCC1C=NCN(C2=CC=C(CC3=NCN4CC=CCC(C5=CC=CC=C=C5)C4=N3)CC=C2)C1
InChIInChI=1S/C28H31N5/c1-22-18-29-20-33(19-22)25-12-8-9-23(14-15-25)17-27-30-21-32-16-7-6-13-26(28(32)31-27)24-10-4-2-3-5-11-24/h2-4,6-8,10-12,14-15,18,22,26H,9,13,16-17,19-21H2,1H3
InChIKeyCSASKOQLQPPBHQ-UHFFFAOYSA-N
MW437.59 g/mol
LogP4.98
Rot. Bonds4

About 10-cyclohepta-1,3,5,6-tetraen-1-yl-2-[[4-(5-methyl-4,5-dihydro-2H-pyrimidin-3-yl)cyclohepta-1,3,5-trien-1-yl]methyl]-4,6,9,10-tetrahydro-[1,3,5]triazino[1,2-a]azepine

10-cyclohepta-1,3,5,6-tetraen-1-yl-2-[[4-(5-methyl-4,5-dihydro-2H-pyrimidin-3-yl)cyclohepta-1,3,5-trien-1-yl]methyl]-4,6,9,10-tetrahydro-[1,3,5]triazino[1,2-a]azepine (PubChem CID 91546958) has the molecular formula C28H31N5 and a molecular weight of 437.59 g/mol. Its IUPAC name is 10-cyclohepta-1,3,5,6-tetraen-1-yl-2-[[4-(5-methyl-4,5-dihydro-2H-pyrimidin-3-yl)cyclohepta-1,3,5-trien-1-yl]methyl]-4,6,9,10-tetrahydro-[1,3,5]triazino[1,2-a]azepine.

Molecular Properties

Compound Name10-cyclohepta-1,3,5,6-tetraen-1-yl-2-[[4-(5-methyl-4,5-dihydro-2H-pyrimidin-3-yl)cyclohepta-1,3,5-trien-1-yl]methyl]-4,6,9,10-tetrahydro-[1,3,5]triazino[1,2-a]azepine
PubChem CID91546958
Molecular FormulaC28H31N5
Molecular Weight437.59 g/mol
Exact Mass437.26
IUPAC Name10-cyclohepta-1,3,5,6-tetraen-1-yl-2-[[4-(5-methyl-4,5-dihydro-2H-pyrimidin-3-yl)cyclohepta-1,3,5-trien-1-yl]methyl]-4,6,9,10-tetrahydro-[1,3,5]triazino[1,2-a]azepine
SMILESCC1C=NCN(C2=CC=C(CC3=NCN4CC=CCC(C5=CC=CC=C=C5)C4=N3)CC=C2)C1
InChIInChI=1S/C28H31N5/c1-22-18-29-20-33(19-22)25-12-8-9-23(14-15-25)17-27-30-21-32-16-7-6-13-26(28(32)31-27)24-10-4-2-3-5-11-24/h2-4,6-8,10-12,14-15,18,22,26H,9,13,16-17,19-21H2,1H3
InChIKeyCSASKOQLQPPBHQ-UHFFFAOYSA-N
XLogP4.98
TPSA43.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.59
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 10-cyclohepta-1,3,5,6-tetraen-1-yl-2-[[4-(5-methyl-4,5-dihydro-2H-pyrimidin-3-yl)cyclohepta-1,3,5-trien-1-yl]methyl]-4,6,9,10-tetrahydro-[1,3,5]triazino[1,2-a]azepine with MolForge

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Related Compounds

N-(2-ethylidene-5-methylhexa-3,5-dienyl)-7,10-dimethyl-8,9-dihydro-7H-pyrazino[1,2-a]azepin-6-imine
CID 123841838

Frequently Asked Questions

What is the IUPAC name of 10-cyclohepta-1,3,5,6-tetraen-1-yl-2-[[4-(5-methyl-4,5-dihydro-2H-pyrimidin-3-yl)cyclohepta-1,3,5-trien-1-yl]methyl]-4,6,9,10-tetrahydro-[1,3,5]triazino[1,2-a]azepine?
The IUPAC name of 10-cyclohepta-1,3,5,6-tetraen-1-yl-2-[[4-(5-methyl-4,5-dihydro-2H-pyrimidin-3-yl)cyclohepta-1,3,5-trien-1-yl]methyl]-4,6,9,10-tetrahydro-[1,3,5]triazino[1,2-a]azepine (CID 91546958) is 10-cyclohepta-1,3,5,6-tetraen-1-yl-2-[[4-(5-methyl-4,5-dihydro-2H-pyrimidin-3-yl)cyclohepta-1,3,5-trien-1-yl]methyl]-4,6,9,10-tetrahydro-[1,3,5]triazino[1,2-a]azepine.
What is the SMILES notation for 10-cyclohepta-1,3,5,6-tetraen-1-yl-2-[[4-(5-methyl-4,5-dihydro-2H-pyrimidin-3-yl)cyclohepta-1,3,5-trien-1-yl]methyl]-4,6,9,10-tetrahydro-[1,3,5]triazino[1,2-a]azepine?
The canonical SMILES for 10-cyclohepta-1,3,5,6-tetraen-1-yl-2-[[4-(5-methyl-4,5-dihydro-2H-pyrimidin-3-yl)cyclohepta-1,3,5-trien-1-yl]methyl]-4,6,9,10-tetrahydro-[1,3,5]triazino[1,2-a]azepine is CC1C=NCN(C2=CC=C(CC3=NCN4CC=CCC(C5=CC=CC=C=C5)C4=N3)CC=C2)C1.
What is the InChIKey of 10-cyclohepta-1,3,5,6-tetraen-1-yl-2-[[4-(5-methyl-4,5-dihydro-2H-pyrimidin-3-yl)cyclohepta-1,3,5-trien-1-yl]methyl]-4,6,9,10-tetrahydro-[1,3,5]triazino[1,2-a]azepine?
The InChIKey is CSASKOQLQPPBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5/c1-22-18-29-20-33(19-22)25-12-8-9-23(14-15-25)17-27-30-21-32-16-7-6-13-26(28(32)31-27)24-10-4-2-3-5-11-24/h2-4,6-8,10-12,14-15,18,22,26H,9,13,16-17,19-21H2,1H3.
What are the key properties of 10-cyclohepta-1,3,5,6-tetraen-1-yl-2-[[4-(5-methyl-4,5-dihydro-2H-pyrimidin-3-yl)cyclohepta-1,3,5-trien-1-yl]methyl]-4,6,9,10-tetrahydro-[1,3,5]triazino[1,2-a]azepine?
10-cyclohepta-1,3,5,6-tetraen-1-yl-2-[[4-(5-methyl-4,5-dihydro-2H-pyrimidin-3-yl)cyclohepta-1,3,5-trien-1-yl]methyl]-4,6,9,10-tetrahydro-[1,3,5]triazino[1,2-a]azepine has a molecular weight of 437.59 g/mol, XLogP of 4.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-cyclohepta-1,3,5,6-tetraen-1-yl-2-[[4-(5-methyl-4,5-dihydro-2H-pyrimidin-3-yl)cyclohepta-1,3,5-trien-1-yl]methyl]-4,6,9,10-tetrahydro-[1,3,5]triazino[1,2-a]azepine is sourced from PubChem (CID 91546958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).