4-cyclobutylidene-2-[(3E,5E,10Z)-2-ethyl-3,11-dimethyl-1-azacycloundeca-1,3,5,10-tetraen-5-yl]-7-(4-methylazocan-1-yl)pyrido[1,2-a]pyrimidine

C34H46N4 — CID 142511168

IUPAC4-cyclobutylidene-2-[(3E,5E,10Z)-2-ethyl-3,11-dimethyl-1-azacycloundeca-1,3,5,10-tetraen-5-yl]-7-(4-methylazocan-1-yl)pyrido[1,2-a]pyrimidine
SMILESCCC1=N/C(C)=C\CCC/C=C(C2=CC(=C3CCC3)N3C=C(N4CCCCC(C)CC4)C=CC3=N2)\C=C\1C
InChIInChI=1S/C34H46N4/c1-5-31-26(3)22-29(14-8-6-7-13-27(4)35-31)32-23-33(28-15-11-16-28)38-24-30(17-18-34(38)36-32)37-20-10-9-12-25(2)19-21-37/h13-14,17-18,22-25H,5-12,15-16,19-21H2,1-4H3/b26-22+,27-13-,29-14+,35-31-
InChIKeyBWBQXTFLMTWCMK-WHCGWYRLSA-N
MW510.77 g/mol
LogP8.76
Rot. Bonds3

About 4-cyclobutylidene-2-[(3E,5E,10Z)-2-ethyl-3,11-dimethyl-1-azacycloundeca-1,3,5,10-tetraen-5-yl]-7-(4-methylazocan-1-yl)pyrido[1,2-a]pyrimidine

4-cyclobutylidene-2-[(3E,5E,10Z)-2-ethyl-3,11-dimethyl-1-azacycloundeca-1,3,5,10-tetraen-5-yl]-7-(4-methylazocan-1-yl)pyrido[1,2-a]pyrimidine (PubChem CID 142511168) has the molecular formula C34H46N4 and a molecular weight of 510.77 g/mol. Its IUPAC name is 4-cyclobutylidene-2-[(3E,5E,10Z)-2-ethyl-3,11-dimethyl-1-azacycloundeca-1,3,5,10-tetraen-5-yl]-7-(4-methylazocan-1-yl)pyrido[1,2-a]pyrimidine.

Molecular Properties

Compound Name4-cyclobutylidene-2-[(3E,5E,10Z)-2-ethyl-3,11-dimethyl-1-azacycloundeca-1,3,5,10-tetraen-5-yl]-7-(4-methylazocan-1-yl)pyrido[1,2-a]pyrimidine
PubChem CID142511168
Molecular FormulaC34H46N4
Molecular Weight510.77 g/mol
Exact Mass510.37
IUPAC Name4-cyclobutylidene-2-[(3E,5E,10Z)-2-ethyl-3,11-dimethyl-1-azacycloundeca-1,3,5,10-tetraen-5-yl]-7-(4-methylazocan-1-yl)pyrido[1,2-a]pyrimidine
SMILESCCC1=N/C(C)=C\CCC/C=C(C2=CC(=C3CCC3)N3C=C(N4CCCCC(C)CC4)C=CC3=N2)\C=C\1C
InChIInChI=1S/C34H46N4/c1-5-31-26(3)22-29(14-8-6-7-13-27(4)35-31)32-23-33(28-15-11-16-28)38-24-30(17-18-34(38)36-32)37-20-10-9-12-25(2)19-21-37/h13-14,17-18,22-25H,5-12,15-16,19-21H2,1-4H3/b26-22+,27-13-,29-14+,35-31-
InChIKeyBWBQXTFLMTWCMK-WHCGWYRLSA-N
XLogP8.76
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.77
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-cyclobutylidene-2-[(3E,5E,10Z)-2-ethyl-3,11-dimethyl-1-azacycloundeca-1,3,5,10-tetraen-5-yl]-7-(4-methylazocan-1-yl)pyrido[1,2-a]pyrimidine with MolForge

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Related Compounds

4-cyclobutylidene-7-(4,5-dimethylazocan-1-yl)-2-[1-[(Z)-2,3-dimethylpent-1-enyl]-5-fluoro-6-methylidene-3-pyridinyl]pyrido[1,2-a]pyrimidine
CID 142511366
(7Z)-8-[(1,6-dimethyl-2,3-dihydropyridin-4-ylidene)amino]-N,N,5-trimethyl-6-[2-(5-methylcyclohexa-1,5-dien-1-yl)ethenyl]-3,4,5,6-tetrahydroazocin-2-amine
CID 91539516
(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-cyclopropylidene-2-[N-methyl-C-[(E)-2-methyl-3-methylidenepent-1-enyl]carbonimidoyl]-N-(2-methylpropyl)-N-pentylpyrido[1,2-a]pyrimidin-7-amine;(Z)-3,4-dimethyloct-4-ene
CID 142511081
(Z)-3,4-dimethyloct-4-ene;(2E)-N,3,4-trimethyl-1-[7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-4-methylidenepyrido[1,2-a]pyrimidin-2-yl]penta-2,4-dien-1-imine
CID 142511111
3-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]pyrido[1,2-a]pyrimidin-7-yl]-N,N-dimethylpropan-1-amine;(Z)-3,4-dimethyloct-4-ene
CID 142511183
(E)-1-[4-cyclobutylidene-7-(1,2,3,6-tetrahydropyridin-4-yl)pyrido[1,2-a]pyrimidin-2-yl]-N,3-dimethyl-4-methylidenehept-2-en-1-imine;(Z)-3,4-dimethyloct-4-ene
CID 142511328
(E)-1-[4-cyclobutylidene-7-[1-(2-fluoroethyl)piperidin-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 142511334
1-[4-cyclobutylidene-2-[C-[(1E)-2,3-dimethylbuta-1,3-dienyl]-N-methylcarbonimidoyl]-9-methylpyrido[1,2-a]pyrimidin-7-yl]-N,N-dimethylpiperidin-4-amine;(Z)-3,4-dimethyloct-4-ene
CID 142511338
4-cyclobutylidene-7-(4,5-dimethylazocan-1-yl)-2-[1-[(Z)-2,3-dimethylpent-1-enyl]-5-fluoro-6-methylidene-3-pyridinyl]pyrido[1,2-a]pyrimidine;ethane
CID 142511365
(2E)-1-[4-cyclopropylidene-7-(4,5-dimethylazocan-1-yl)-9-methylpyrido[1,2-a]pyrimidin-2-yl]-N,3,4-trimethylpenta-2,4-dien-1-imine
CID 170019972
4-cyclobutylidene-2-[1-[(Z)-2,3-dimethylpent-1-enyl]-5-ethyl-6-methylidene-3-pyridinyl]-N-(2,3-dimethylpentyl)-N-propylpyrido[1,2-a]pyrimidin-7-amine
CID 170020732

Frequently Asked Questions

What is the IUPAC name of 4-cyclobutylidene-2-[(3E,5E,10Z)-2-ethyl-3,11-dimethyl-1-azacycloundeca-1,3,5,10-tetraen-5-yl]-7-(4-methylazocan-1-yl)pyrido[1,2-a]pyrimidine?
The IUPAC name of 4-cyclobutylidene-2-[(3E,5E,10Z)-2-ethyl-3,11-dimethyl-1-azacycloundeca-1,3,5,10-tetraen-5-yl]-7-(4-methylazocan-1-yl)pyrido[1,2-a]pyrimidine (CID 142511168) is 4-cyclobutylidene-2-[(3E,5E,10Z)-2-ethyl-3,11-dimethyl-1-azacycloundeca-1,3,5,10-tetraen-5-yl]-7-(4-methylazocan-1-yl)pyrido[1,2-a]pyrimidine.
What is the SMILES notation for 4-cyclobutylidene-2-[(3E,5E,10Z)-2-ethyl-3,11-dimethyl-1-azacycloundeca-1,3,5,10-tetraen-5-yl]-7-(4-methylazocan-1-yl)pyrido[1,2-a]pyrimidine?
The canonical SMILES for 4-cyclobutylidene-2-[(3E,5E,10Z)-2-ethyl-3,11-dimethyl-1-azacycloundeca-1,3,5,10-tetraen-5-yl]-7-(4-methylazocan-1-yl)pyrido[1,2-a]pyrimidine is CCC1=N/C(C)=C\CCC/C=C(C2=CC(=C3CCC3)N3C=C(N4CCCCC(C)CC4)C=CC3=N2)\C=C\1C.
What is the InChIKey of 4-cyclobutylidene-2-[(3E,5E,10Z)-2-ethyl-3,11-dimethyl-1-azacycloundeca-1,3,5,10-tetraen-5-yl]-7-(4-methylazocan-1-yl)pyrido[1,2-a]pyrimidine?
The InChIKey is BWBQXTFLMTWCMK-WHCGWYRLSA-N. The full InChI is InChI=1S/C34H46N4/c1-5-31-26(3)22-29(14-8-6-7-13-27(4)35-31)32-23-33(28-15-11-16-28)38-24-30(17-18-34(38)36-32)37-20-10-9-12-25(2)19-21-37/h13-14,17-18,22-25H,5-12,15-16,19-21H2,1-4H3/b26-22+,27-13-,29-14+,35-31-.
What are the key properties of 4-cyclobutylidene-2-[(3E,5E,10Z)-2-ethyl-3,11-dimethyl-1-azacycloundeca-1,3,5,10-tetraen-5-yl]-7-(4-methylazocan-1-yl)pyrido[1,2-a]pyrimidine?
4-cyclobutylidene-2-[(3E,5E,10Z)-2-ethyl-3,11-dimethyl-1-azacycloundeca-1,3,5,10-tetraen-5-yl]-7-(4-methylazocan-1-yl)pyrido[1,2-a]pyrimidine has a molecular weight of 510.77 g/mol, XLogP of 8.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutylidene-2-[(3E,5E,10Z)-2-ethyl-3,11-dimethyl-1-azacycloundeca-1,3,5,10-tetraen-5-yl]-7-(4-methylazocan-1-yl)pyrido[1,2-a]pyrimidine is sourced from PubChem (CID 142511168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).