4-cyclobutylidene-7-(4-cyclobutylpiperazin-1-yl)-2-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidine;(Z)-4,5-dimethylhept-3-en-1-yne

C39H54N4 — CID 142511164

IUPAC4-cyclobutylidene-7-(4-cyclobutylpiperazin-1-yl)-2-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidine;(Z)-4,5-dimethylhept-3-en-1-yne
SMILESC#C/C=C(/C)C(C)CC.C=C(C)/C(=C\C(=C/C)C1=CC(=C2CCC2)N2C=C(N3CCN(C4CCC4)CC3)C=CC2=N1)CC
InChIInChI=1S/C30H40N4.C9H14/c1-5-23(22(3)4)19-24(6-2)28-20-29(25-9-7-10-25)34-21-27(13-14-30(34)31-28)33-17-15-32(16-18-33)26-11-8-12-26;1-5-7-9(4)8(3)6-2/h6,13-14,19-21,26H,3,5,7-12,15-18H2,1-2,4H3;1,7-8H,6H2,2-4H3/b23-19-,24-6-;9-7-
InChIKeySHQJWRVHDVDQFH-KZAFVWEBSA-N
MW578.89 g/mol
LogP9.07
Rot. Bonds8

About 4-cyclobutylidene-7-(4-cyclobutylpiperazin-1-yl)-2-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidine;(Z)-4,5-dimethylhept-3-en-1-yne

4-cyclobutylidene-7-(4-cyclobutylpiperazin-1-yl)-2-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidine;(Z)-4,5-dimethylhept-3-en-1-yne (PubChem CID 142511164) has the molecular formula C39H54N4 and a molecular weight of 578.89 g/mol. Its IUPAC name is 4-cyclobutylidene-7-(4-cyclobutylpiperazin-1-yl)-2-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidine;(Z)-4,5-dimethylhept-3-en-1-yne.

Molecular Properties

Compound Name4-cyclobutylidene-7-(4-cyclobutylpiperazin-1-yl)-2-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidine;(Z)-4,5-dimethylhept-3-en-1-yne
PubChem CID142511164
Molecular FormulaC39H54N4
Molecular Weight578.89 g/mol
Exact Mass578.43
IUPAC Name4-cyclobutylidene-7-(4-cyclobutylpiperazin-1-yl)-2-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidine;(Z)-4,5-dimethylhept-3-en-1-yne
SMILESC#C/C=C(/C)C(C)CC.C=C(C)/C(=C\C(=C/C)C1=CC(=C2CCC2)N2C=C(N3CCN(C4CCC4)CC3)C=CC2=N1)CC
InChIInChI=1S/C30H40N4.C9H14/c1-5-23(22(3)4)19-24(6-2)28-20-29(25-9-7-10-25)34-21-27(13-14-30(34)31-28)33-17-15-32(16-18-33)26-11-8-12-26;1-5-7-9(4)8(3)6-2/h6,13-14,19-21,26H,3,5,7-12,15-18H2,1-2,4H3;1,7-8H,6H2,2-4H3/b23-19-,24-6-;9-7-
InChIKeySHQJWRVHDVDQFH-KZAFVWEBSA-N
XLogP9.07
TPSA22.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.89
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-cyclobutylidene-7-(4-cyclopropyl-3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene
CID 142510965
(E)-1-[4-cyclobutylidene-7-(3-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehept-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene
CID 142510967
(E)-1-[4-cyclobutylidene-7-(3,4-dimethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene
CID 142510973
2-[4-cyclobutylidene-2-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidin-7-yl]-3,4,6,7,10,10a-hexahydro-1H-pyrazino[1,2-a]azepine;(Z)-4,5-dimethylhept-3-en-1-yne
CID 142510993
1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]-N,N-dimethylazetidin-3-amine;(Z)-3,4-dimethyloct-4-ene
CID 142510996
(E)-1-[4-cyclobutylidene-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene
CID 142511027
(E)-1-[4-cyclobutylidene-7-(1-ethylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehex-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene
CID 142511033
4-cyclobutylidene-7-[(3R)-3-methyl-4-propan-2-ylpiperazin-1-yl]-2-[(3E,5E,10Z)-2,3,11,12-tetramethyltetradeca-1,3,5,10-tetraen-5-yl]pyrido[1,2-a]pyrimidine
CID 142511076
(2E)-1-[4-cyclobutylidene-7-(1-cyclobutylpiperidin-4-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine;(Z)-3,4-dimethyloct-4-ene
CID 142511227
(E)-1-[4-cyclobutylidene-7-(4-methylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehept-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene
CID 142511264
4-cyclobutylidene-7-(4-ethyl-4-methylpiperidin-1-yl)-2-[(3E,5E,10Z)-2,3,11,12-tetramethyltetradeca-1,3,5,10-tetraen-5-yl]pyrido[1,2-a]pyrimidine
CID 142511279
4-cyclobutylidene-7-(3,5-dimethylpiperazin-1-yl)-2-[(4E,6E,11Z)-4,12,13-trimethyl-3-methylidenepentadeca-4,6,11-trien-6-yl]pyrido[1,2-a]pyrimidine
CID 142511286

Frequently Asked Questions

What is the IUPAC name of 4-cyclobutylidene-7-(4-cyclobutylpiperazin-1-yl)-2-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidine;(Z)-4,5-dimethylhept-3-en-1-yne?
The IUPAC name of 4-cyclobutylidene-7-(4-cyclobutylpiperazin-1-yl)-2-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidine;(Z)-4,5-dimethylhept-3-en-1-yne (CID 142511164) is 4-cyclobutylidene-7-(4-cyclobutylpiperazin-1-yl)-2-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidine;(Z)-4,5-dimethylhept-3-en-1-yne.
What is the SMILES notation for 4-cyclobutylidene-7-(4-cyclobutylpiperazin-1-yl)-2-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidine;(Z)-4,5-dimethylhept-3-en-1-yne?
The canonical SMILES for 4-cyclobutylidene-7-(4-cyclobutylpiperazin-1-yl)-2-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidine;(Z)-4,5-dimethylhept-3-en-1-yne is C#C/C=C(/C)C(C)CC.C=C(C)/C(=C\C(=C/C)C1=CC(=C2CCC2)N2C=C(N3CCN(C4CCC4)CC3)C=CC2=N1)CC.
What is the InChIKey of 4-cyclobutylidene-7-(4-cyclobutylpiperazin-1-yl)-2-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidine;(Z)-4,5-dimethylhept-3-en-1-yne?
The InChIKey is SHQJWRVHDVDQFH-KZAFVWEBSA-N. The full InChI is InChI=1S/C30H40N4.C9H14/c1-5-23(22(3)4)19-24(6-2)28-20-29(25-9-7-10-25)34-21-27(13-14-30(34)31-28)33-17-15-32(16-18-33)26-11-8-12-26;1-5-7-9(4)8(3)6-2/h6,13-14,19-21,26H,3,5,7-12,15-18H2,1-2,4H3;1,7-8H,6H2,2-4H3/b23-19-,24-6-;9-7-.
What are the key properties of 4-cyclobutylidene-7-(4-cyclobutylpiperazin-1-yl)-2-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidine;(Z)-4,5-dimethylhept-3-en-1-yne?
4-cyclobutylidene-7-(4-cyclobutylpiperazin-1-yl)-2-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidine;(Z)-4,5-dimethylhept-3-en-1-yne has a molecular weight of 578.89 g/mol, XLogP of 9.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutylidene-7-(4-cyclobutylpiperazin-1-yl)-2-[(2E,4Z)-5-ethyl-6-methylhepta-2,4,6-trien-3-yl]pyrido[1,2-a]pyrimidine;(Z)-4,5-dimethylhept-3-en-1-yne is sourced from PubChem (CID 142511164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).