1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,7,9,10,11-hexahydropyrimido[4,5-e]azonin-8-yl]-2-(3-methylcyclohepta-1,3,5-trien-1-yl)ethanone

C28H39N5O — CID 143595336

IUPAC1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,7,9,10,11-hexahydropyrimido[4,5-e]azonin-8-yl]-2-(3-methylcyclohepta-1,3,5-trien-1-yl)ethanone
SMILESCC1=CC=CCC(CC(=O)N2CCCc3cnc(N4CCN(C5CCC5)CC4)nc3CCC2)=C1
InChIInChI=1S/C28H39N5O/c1-22-7-2-3-8-23(19-22)20-27(34)32-13-5-9-24-21-29-28(30-26(24)12-6-14-32)33-17-15-31(16-18-33)25-10-4-11-25/h2-3,7,19,21,25H,4-6,8-18,20H2,1H3
InChIKeyUEKQNGQRBXNPAZ-UHFFFAOYSA-N
MW461.65 g/mol
LogP4.08
Rot. Bonds4

About 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,7,9,10,11-hexahydropyrimido[4,5-e]azonin-8-yl]-2-(3-methylcyclohepta-1,3,5-trien-1-yl)ethanone

1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,7,9,10,11-hexahydropyrimido[4,5-e]azonin-8-yl]-2-(3-methylcyclohepta-1,3,5-trien-1-yl)ethanone (PubChem CID 143595336) has the molecular formula C28H39N5O and a molecular weight of 461.65 g/mol. Its IUPAC name is 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,7,9,10,11-hexahydropyrimido[4,5-e]azonin-8-yl]-2-(3-methylcyclohepta-1,3,5-trien-1-yl)ethanone.

Molecular Properties

Compound Name1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,7,9,10,11-hexahydropyrimido[4,5-e]azonin-8-yl]-2-(3-methylcyclohepta-1,3,5-trien-1-yl)ethanone
PubChem CID143595336
Molecular FormulaC28H39N5O
Molecular Weight461.65 g/mol
Exact Mass461.32
IUPAC Name1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,7,9,10,11-hexahydropyrimido[4,5-e]azonin-8-yl]-2-(3-methylcyclohepta-1,3,5-trien-1-yl)ethanone
SMILESCC1=CC=CCC(CC(=O)N2CCCc3cnc(N4CCN(C5CCC5)CC4)nc3CCC2)=C1
InChIInChI=1S/C28H39N5O/c1-22-7-2-3-8-23(19-22)20-27(34)32-13-5-9-24-21-29-28(30-26(24)12-6-14-32)33-17-15-31(16-18-33)25-10-4-11-25/h2-3,7,19,21,25H,4-6,8-18,20H2,1H3
InChIKeyUEKQNGQRBXNPAZ-UHFFFAOYSA-N
XLogP4.08
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.65
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,7,9,10,11-hexahydropyrimido[4,5-e]azonin-8-yl]-2-(3-methylcyclohepta-1,3,5-trien-1-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,7,9,10,11-hexahydropyrimido[4,5-e]azonin-8-yl]-2-(3-methylcyclohepta-1,3,5-trien-1-yl)ethanone?
The IUPAC name of 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,7,9,10,11-hexahydropyrimido[4,5-e]azonin-8-yl]-2-(3-methylcyclohepta-1,3,5-trien-1-yl)ethanone (CID 143595336) is 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,7,9,10,11-hexahydropyrimido[4,5-e]azonin-8-yl]-2-(3-methylcyclohepta-1,3,5-trien-1-yl)ethanone.
What is the SMILES notation for 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,7,9,10,11-hexahydropyrimido[4,5-e]azonin-8-yl]-2-(3-methylcyclohepta-1,3,5-trien-1-yl)ethanone?
The canonical SMILES for 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,7,9,10,11-hexahydropyrimido[4,5-e]azonin-8-yl]-2-(3-methylcyclohepta-1,3,5-trien-1-yl)ethanone is CC1=CC=CCC(CC(=O)N2CCCc3cnc(N4CCN(C5CCC5)CC4)nc3CCC2)=C1.
What is the InChIKey of 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,7,9,10,11-hexahydropyrimido[4,5-e]azonin-8-yl]-2-(3-methylcyclohepta-1,3,5-trien-1-yl)ethanone?
The InChIKey is UEKQNGQRBXNPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O/c1-22-7-2-3-8-23(19-22)20-27(34)32-13-5-9-24-21-29-28(30-26(24)12-6-14-32)33-17-15-31(16-18-33)25-10-4-11-25/h2-3,7,19,21,25H,4-6,8-18,20H2,1H3.
What are the key properties of 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,7,9,10,11-hexahydropyrimido[4,5-e]azonin-8-yl]-2-(3-methylcyclohepta-1,3,5-trien-1-yl)ethanone?
1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,7,9,10,11-hexahydropyrimido[4,5-e]azonin-8-yl]-2-(3-methylcyclohepta-1,3,5-trien-1-yl)ethanone has a molecular weight of 461.65 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,7,9,10,11-hexahydropyrimido[4,5-e]azonin-8-yl]-2-(3-methylcyclohepta-1,3,5-trien-1-yl)ethanone is sourced from PubChem (CID 143595336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).