4-(2,8-diazaspiro[4.5]decan-8-yl)-7-oxido-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-7-ium

C20H22N6O — CID 170698623

IUPAC4-(2,8-diazaspiro[4.5]decan-8-yl)-7-oxido-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-7-ium
SMILES[O-][n+]1ccc2c(N3CCC4(CCNC4)CC3)nc(-c3ccncc3)nc2c1
InChIInChI=1S/C20H22N6O/c27-26-10-3-16-17(13-26)23-18(15-1-7-21-8-2-15)24-19(16)25-11-5-20(6-12-25)4-9-22-14-20/h1-3,7-8,10,13,22H,4-6,9,11-12,14H2
InChIKeyXEYYWGQVPKPBDB-UHFFFAOYSA-N
MW362.44 g/mol
LogP1.91
Rot. Bonds2

About 4-(2,8-diazaspiro[4.5]decan-8-yl)-7-oxido-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-7-ium

4-(2,8-diazaspiro[4.5]decan-8-yl)-7-oxido-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-7-ium (PubChem CID 170698623) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is 4-(2,8-diazaspiro[4.5]decan-8-yl)-7-oxido-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-7-ium.

Molecular Properties

Compound Name4-(2,8-diazaspiro[4.5]decan-8-yl)-7-oxido-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-7-ium
PubChem CID170698623
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name4-(2,8-diazaspiro[4.5]decan-8-yl)-7-oxido-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-7-ium
SMILES[O-][n+]1ccc2c(N3CCC4(CCNC4)CC3)nc(-c3ccncc3)nc2c1
InChIInChI=1S/C20H22N6O/c27-26-10-3-16-17(13-26)23-18(15-1-7-21-8-2-15)24-19(16)25-11-5-20(6-12-25)4-9-22-14-20/h1-3,7-8,10,13,22H,4-6,9,11-12,14H2
InChIKeyXEYYWGQVPKPBDB-UHFFFAOYSA-N
XLogP1.91
TPSA80.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-(2,8-diazaspiro[4.5]decan-8-yl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidine;hexahydrochloride
CID 170698655
5-[4-(2,8-diazaspiro[4.5]decan-8-yl)pyrido[3,4-d]pyrimidin-2-yl]-4-methyl-1,2-thiazole
CID 167233261
N-[[4-(2,8-diazaspiro[4.5]decan-8-yl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-6-yl]methyl]propanamide
CID 167232970
4-[4-(2,8-diazaspiro[4.5]decan-8-yl)-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-8-yl]-2-methylbut-3-yn-2-ol
CID 167233262
4-(4,4-difluoropiperidin-1-yl)-2-pyridin-4-ylquinazoline
CID 71296020
2-pyridin-4-yl-4-pyrrolidin-1-ylquinazoline
CID 659763
3-[8-(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]propanenitrile
CID 167233113
4-piperidin-1-yl-2-pyridin-4-ylquinazoline
CID 820815
N-methylsulfanyl-1-[8-(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-3-yl]methanamine
CID 167233321
2-[8-(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]cyclobutan-1-one
CID 167233174
1-[8-(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]propan-2-ol
CID 167233200
3-[8-(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decan-2-yl]propanal
CID 175988940

Frequently Asked Questions

What is the IUPAC name of 4-(2,8-diazaspiro[4.5]decan-8-yl)-7-oxido-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-7-ium?
The IUPAC name of 4-(2,8-diazaspiro[4.5]decan-8-yl)-7-oxido-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-7-ium (CID 170698623) is 4-(2,8-diazaspiro[4.5]decan-8-yl)-7-oxido-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-7-ium.
What is the SMILES notation for 4-(2,8-diazaspiro[4.5]decan-8-yl)-7-oxido-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-7-ium?
The canonical SMILES for 4-(2,8-diazaspiro[4.5]decan-8-yl)-7-oxido-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-7-ium is [O-][n+]1ccc2c(N3CCC4(CCNC4)CC3)nc(-c3ccncc3)nc2c1.
What is the InChIKey of 4-(2,8-diazaspiro[4.5]decan-8-yl)-7-oxido-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-7-ium?
The InChIKey is XEYYWGQVPKPBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O/c27-26-10-3-16-17(13-26)23-18(15-1-7-21-8-2-15)24-19(16)25-11-5-20(6-12-25)4-9-22-14-20/h1-3,7-8,10,13,22H,4-6,9,11-12,14H2.
What are the key properties of 4-(2,8-diazaspiro[4.5]decan-8-yl)-7-oxido-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-7-ium?
4-(2,8-diazaspiro[4.5]decan-8-yl)-7-oxido-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-7-ium has a molecular weight of 362.44 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,8-diazaspiro[4.5]decan-8-yl)-7-oxido-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-7-ium is sourced from PubChem (CID 170698623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).