[(Z)-1-[7-(4,7-diazaspiro[2.5]octan-7-yl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-(1,5-dimethylimidazol-2-yl)but-2-enylidene]azanium

C23H28N7O+ — CID 170702469

IUPAC[(Z)-1-[7-(4,7-diazaspiro[2.5]octan-7-yl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-(1,5-dimethylimidazol-2-yl)but-2-enylidene]azanium
SMILESC/C(=C/C(=[NH2+])c1cc(=O)n2cc(N3CCNC4(CC4)C3)ccc2n1)c1ncc(C)n1C
InChIInChI=1S/C23H27N7O/c1-15(22-25-12-16(2)28(22)3)10-18(24)19-11-21(31)30-13-17(4-5-20(30)27-19)29-9-8-26-23(14-29)6-7-23/h4-5,10-13,24,26H,6-9,14H2,1-3H3/p+1/b15-10-,24-18?
InChIKeySEOSIWHZOFUPTG-ISFIWZGBSA-O
MW418.53 g/mol
LogP0.33
Rot. Bonds4

About [(Z)-1-[7-(4,7-diazaspiro[2.5]octan-7-yl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-(1,5-dimethylimidazol-2-yl)but-2-enylidene]azanium

[(Z)-1-[7-(4,7-diazaspiro[2.5]octan-7-yl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-(1,5-dimethylimidazol-2-yl)but-2-enylidene]azanium (PubChem CID 170702469) has the molecular formula C23H28N7O+ and a molecular weight of 418.53 g/mol. Its IUPAC name is [(Z)-1-[7-(4,7-diazaspiro[2.5]octan-7-yl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-(1,5-dimethylimidazol-2-yl)but-2-enylidene]azanium.

Molecular Properties

Compound Name[(Z)-1-[7-(4,7-diazaspiro[2.5]octan-7-yl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-(1,5-dimethylimidazol-2-yl)but-2-enylidene]azanium
PubChem CID170702469
Molecular FormulaC23H28N7O+
Molecular Weight418.53 g/mol
Exact Mass418.23
IUPAC Name[(Z)-1-[7-(4,7-diazaspiro[2.5]octan-7-yl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-(1,5-dimethylimidazol-2-yl)but-2-enylidene]azanium
SMILESC/C(=C/C(=[NH2+])c1cc(=O)n2cc(N3CCNC4(CC4)C3)ccc2n1)c1ncc(C)n1C
InChIInChI=1S/C23H27N7O/c1-15(22-25-12-16(2)28(22)3)10-18(24)19-11-21(31)30-13-17(4-5-20(30)27-19)29-9-8-26-23(14-29)6-7-23/h4-5,10-13,24,26H,6-9,14H2,1-3H3/p+1/b15-10-,24-18?
InChIKeySEOSIWHZOFUPTG-ISFIWZGBSA-O
XLogP0.33
TPSA93.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze [(Z)-1-[7-(4,7-diazaspiro[2.5]octan-7-yl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-(1,5-dimethylimidazol-2-yl)but-2-enylidene]azanium with MolForge

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Related Compounds

2-[(Z)-1-iminobut-2-en-2-yl]-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
CID 142511099
7-(4,7-diazaspiro[2.5]octan-7-yl)-2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-7-(3,3-dimethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(2,8-dimethylimidazo[1,2-b]pyridazin-6-yl)-7-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]pyrido[1,2-a]pyrimidin-4-one;7-(3,3-dimethylpiperazin-1-yl)-2-(2-methylimidazo[1,2-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one
CID 157379211
2-(3,4-dimethoxyphenyl)-7-(3,3-dimethylpiperazin-1-yl)pyrido[1,2-a]pyrimidin-4-one;2-(3,4-dimethoxyphenyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
CID 162119615
7-(3-methylpiperazin-1-yl)-2-(1-methylpyrazol-4-yl)pyrido[1,2-a]pyrimidin-4-one
CID 123177100
2-(3-methylphenyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
CID 71711544
7-(3,4-dimethylpiperazin-1-yl)-2-[(2E,4E)-5-ethyl-6-methylocta-2,4-dien-3-yl]pyrido[1,2-a]pyrimidin-4-one
CID 142511460
7-(4,7-diazaspiro[2.5]octan-7-yl)-2-(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)-9-methylpyrido[1,2-a][1,3,5]triazin-4-one
CID 168888316
7-phenyl-4,7-diazaspiro[2.5]octane
CID 146100859
9-naphthalen-2-yl-6,9-diazaspiro[4.5]decane
CID 64952940
2-(3,5-difluoro-4-methoxyphenyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one;2-(5-fluoro-6-methoxy-3-pyridinyl)-7-piperazin-1-ylpyrido[1,2-a]pyrimidin-4-one
CID 137374099
7-(2,7-diazaspiro[3.5]nonan-2-yl)-2-(2-methyl-[1,2,4]triazolo[1,5-b]pyridazin-6-yl)pyrido[1,2-a]pyrimidin-4-one
CID 122703251
acetic acid;3-[3-(4,7-diazaspiro[2.5]octan-7-yl)isoquinolin-1-yl]-4-(7-methyl-1H-indol-3-yl)pyrrole-2,5-dione
CID 24990121

Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[7-(4,7-diazaspiro[2.5]octan-7-yl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-(1,5-dimethylimidazol-2-yl)but-2-enylidene]azanium?
The IUPAC name of [(Z)-1-[7-(4,7-diazaspiro[2.5]octan-7-yl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-(1,5-dimethylimidazol-2-yl)but-2-enylidene]azanium (CID 170702469) is [(Z)-1-[7-(4,7-diazaspiro[2.5]octan-7-yl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-(1,5-dimethylimidazol-2-yl)but-2-enylidene]azanium.
What is the SMILES notation for [(Z)-1-[7-(4,7-diazaspiro[2.5]octan-7-yl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-(1,5-dimethylimidazol-2-yl)but-2-enylidene]azanium?
The canonical SMILES for [(Z)-1-[7-(4,7-diazaspiro[2.5]octan-7-yl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-(1,5-dimethylimidazol-2-yl)but-2-enylidene]azanium is C/C(=C/C(=[NH2+])c1cc(=O)n2cc(N3CCNC4(CC4)C3)ccc2n1)c1ncc(C)n1C.
What is the InChIKey of [(Z)-1-[7-(4,7-diazaspiro[2.5]octan-7-yl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-(1,5-dimethylimidazol-2-yl)but-2-enylidene]azanium?
The InChIKey is SEOSIWHZOFUPTG-ISFIWZGBSA-O. The full InChI is InChI=1S/C23H27N7O/c1-15(22-25-12-16(2)28(22)3)10-18(24)19-11-21(31)30-13-17(4-5-20(30)27-19)29-9-8-26-23(14-29)6-7-23/h4-5,10-13,24,26H,6-9,14H2,1-3H3/p+1/b15-10-,24-18?.
What are the key properties of [(Z)-1-[7-(4,7-diazaspiro[2.5]octan-7-yl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-(1,5-dimethylimidazol-2-yl)but-2-enylidene]azanium?
[(Z)-1-[7-(4,7-diazaspiro[2.5]octan-7-yl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-(1,5-dimethylimidazol-2-yl)but-2-enylidene]azanium has a molecular weight of 418.53 g/mol, XLogP of 0.33, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[7-(4,7-diazaspiro[2.5]octan-7-yl)-4-oxopyrido[1,2-a]pyrimidin-2-yl]-3-(1,5-dimethylimidazol-2-yl)but-2-enylidene]azanium is sourced from PubChem (CID 170702469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).