2-(4-cyclobutylpiperazin-1-yl)-7-ethenyl-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocine;(3Z)-hexa-1,3-diene;prop-1-ene

C28H45N5 — CID 143595631

IUPAC2-(4-cyclobutylpiperazin-1-yl)-7-ethenyl-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocine;(3Z)-hexa-1,3-diene;prop-1-ene
SMILESC=C/C=C\CC.C=CC.C=CN1CCCc2nc(N3CCN(C4CCC4)CC3)ncc2CC1
InChIInChI=1S/C19H29N5.C6H10.C3H6/c1-2-22-9-4-7-18-16(8-10-22)15-20-19(21-18)24-13-11-23(12-14-24)17-5-3-6-17;1-3-5-6-4-2;1-3-2/h2,15,17H,1,3-14H2;3,5-6H,1,4H2,2H3;3H,1H2,2H3/b;6-5-;
InChIKeyZYHBJLRDFKTZTO-XRPAZMCKSA-N
MW451.70 g/mol
LogP5.42
Rot. Bonds5

About 2-(4-cyclobutylpiperazin-1-yl)-7-ethenyl-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocine;(3Z)-hexa-1,3-diene;prop-1-ene

2-(4-cyclobutylpiperazin-1-yl)-7-ethenyl-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocine;(3Z)-hexa-1,3-diene;prop-1-ene (PubChem CID 143595631) has the molecular formula C28H45N5 and a molecular weight of 451.70 g/mol. Its IUPAC name is 2-(4-cyclobutylpiperazin-1-yl)-7-ethenyl-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocine;(3Z)-hexa-1,3-diene;prop-1-ene.

Molecular Properties

Compound Name2-(4-cyclobutylpiperazin-1-yl)-7-ethenyl-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocine;(3Z)-hexa-1,3-diene;prop-1-ene
PubChem CID143595631
Molecular FormulaC28H45N5
Molecular Weight451.70 g/mol
Exact Mass451.37
IUPAC Name2-(4-cyclobutylpiperazin-1-yl)-7-ethenyl-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocine;(3Z)-hexa-1,3-diene;prop-1-ene
SMILESC=C/C=C\CC.C=CC.C=CN1CCCc2nc(N3CCN(C4CCC4)CC3)ncc2CC1
InChIInChI=1S/C19H29N5.C6H10.C3H6/c1-2-22-9-4-7-18-16(8-10-22)15-20-19(21-18)24-13-11-23(12-14-24)17-5-3-6-17;1-3-5-6-4-2;1-3-2/h2,15,17H,1,3-14H2;3,5-6H,1,4H2,2H3;3H,1H2,2H3/b;6-5-;
InChIKeyZYHBJLRDFKTZTO-XRPAZMCKSA-N
XLogP5.42
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.70
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-cyclobutylpiperazin-1-yl)-7-ethenyl-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocine;(3Z)-hexa-1,3-diene;prop-1-ene with MolForge

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Related Compounds

2-(4-cyclobutylpiperazin-1-yl)-7-[(Z)-pent-3-enyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 143595355
7-butyl-2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
CID 59670016
2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carbaldehyde;2-ethoxy-1,1,1-trifluoro-3-methylbut-2-ene
CID 143595444
acetylene;(E)-2-chlorobut-2-ene;chloromethane;(E)-1-[2-(4-cyclobutylpiperazin-1-yl)-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocin-7-yl]-3-methylpent-3-en-1-one
CID 143595470
cyclobutyl-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methanone
CID 59670204
2-(4-cyclobutylpiperazin-1-yl)-6-pentyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 59670431
[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(2,4,6-trimethylphenyl)methanone
CID 59670416
1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-methoxypropan-1-one
CID 59670065
2-(2-chlorophenyl)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]ethanone
CID 59670372
(3Z)-1-[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-3-[(E)-1-phenylmethoxyprop-1-enyl]hexa-3,5-dien-1-one
CID 143595455
[2-(4-cyclobutylpiperazin-1-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(oxolan-2-yl)methanone
CID 59670174
[2-(4-cyclobutylpiperazin-1-yl)-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocin-7-yl]-(2-phenylphenyl)methanone
CID 143595587

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclobutylpiperazin-1-yl)-7-ethenyl-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocine;(3Z)-hexa-1,3-diene;prop-1-ene?
The IUPAC name of 2-(4-cyclobutylpiperazin-1-yl)-7-ethenyl-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocine;(3Z)-hexa-1,3-diene;prop-1-ene (CID 143595631) is 2-(4-cyclobutylpiperazin-1-yl)-7-ethenyl-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocine;(3Z)-hexa-1,3-diene;prop-1-ene.
What is the SMILES notation for 2-(4-cyclobutylpiperazin-1-yl)-7-ethenyl-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocine;(3Z)-hexa-1,3-diene;prop-1-ene?
The canonical SMILES for 2-(4-cyclobutylpiperazin-1-yl)-7-ethenyl-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocine;(3Z)-hexa-1,3-diene;prop-1-ene is C=C/C=C\CC.C=CC.C=CN1CCCc2nc(N3CCN(C4CCC4)CC3)ncc2CC1.
What is the InChIKey of 2-(4-cyclobutylpiperazin-1-yl)-7-ethenyl-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocine;(3Z)-hexa-1,3-diene;prop-1-ene?
The InChIKey is ZYHBJLRDFKTZTO-XRPAZMCKSA-N. The full InChI is InChI=1S/C19H29N5.C6H10.C3H6/c1-2-22-9-4-7-18-16(8-10-22)15-20-19(21-18)24-13-11-23(12-14-24)17-5-3-6-17;1-3-5-6-4-2;1-3-2/h2,15,17H,1,3-14H2;3,5-6H,1,4H2,2H3;3H,1H2,2H3/b;6-5-;.
What are the key properties of 2-(4-cyclobutylpiperazin-1-yl)-7-ethenyl-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocine;(3Z)-hexa-1,3-diene;prop-1-ene?
2-(4-cyclobutylpiperazin-1-yl)-7-ethenyl-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocine;(3Z)-hexa-1,3-diene;prop-1-ene has a molecular weight of 451.70 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclobutylpiperazin-1-yl)-7-ethenyl-6,8,9,10-tetrahydro-5H-pyrimido[5,4-d]azocine;(3Z)-hexa-1,3-diene;prop-1-ene is sourced from PubChem (CID 143595631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).