7-(3-propan-2-yl-3,9-diazaspiro[5.5]undecan-9-yl)phenothiazin-3-one

C24H29N3OS — CID 170982103

IUPAC7-(3-propan-2-yl-3,9-diazaspiro[5.5]undecan-9-yl)phenothiazin-3-one
SMILESCC(C)N1CCC2(CCN(c3ccc4nc5ccc(=O)cc-5sc4c3)CC2)CC1
InChIInChI=1S/C24H29N3OS/c1-17(2)26-11-7-24(8-12-26)9-13-27(14-10-24)18-3-5-20-22(15-18)29-23-16-19(28)4-6-21(23)25-20/h3-6,15-17H,7-14H2,1-2H3
InChIKeyFVNZYMRSAJUXEM-UHFFFAOYSA-N
MW407.58 g/mol
LogP4.85
Rot. Bonds2

About 7-(3-propan-2-yl-3,9-diazaspiro[5.5]undecan-9-yl)phenothiazin-3-one

7-(3-propan-2-yl-3,9-diazaspiro[5.5]undecan-9-yl)phenothiazin-3-one (PubChem CID 170982103) has the molecular formula C24H29N3OS and a molecular weight of 407.58 g/mol. Its IUPAC name is 7-(3-propan-2-yl-3,9-diazaspiro[5.5]undecan-9-yl)phenothiazin-3-one.

Molecular Properties

Compound Name7-(3-propan-2-yl-3,9-diazaspiro[5.5]undecan-9-yl)phenothiazin-3-one
PubChem CID170982103
Molecular FormulaC24H29N3OS
Molecular Weight407.58 g/mol
Exact Mass407.20
IUPAC Name7-(3-propan-2-yl-3,9-diazaspiro[5.5]undecan-9-yl)phenothiazin-3-one
SMILESCC(C)N1CCC2(CCN(c3ccc4nc5ccc(=O)cc-5sc4c3)CC2)CC1
InChIInChI=1S/C24H29N3OS/c1-17(2)26-11-7-24(8-12-26)9-13-27(14-10-24)18-3-5-20-22(15-18)29-23-16-19(28)4-6-21(23)25-20/h3-6,15-17H,7-14H2,1-2H3
InChIKeyFVNZYMRSAJUXEM-UHFFFAOYSA-N
XLogP4.85
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.58
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

7-[(1S,5R)-8-cyclopropyl-3,8-diazabicyclo[3.2.1]octan-3-yl]phenothiazin-3-one
CID 170982120
7-(3,8-diazabicyclo[3.2.1]octan-3-yl)phenothiazin-3-one;propane
CID 171553806
dimethyl-(7-thiomorpholin-4-ylphenothiazin-3-ylidene)azanium
CID 10026339
7-methylsulfanylphenothiazin-3-one
CID 86104223
7-(azetidin-1-yl)-2-propylphenothiazin-3-one
CID 134318200
7-piperidin-1-yl-2-propylphenothiazin-3-one
CID 134318187
1,2,4-trimethyl-7-(9-propan-2-yl-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl)phenothiazin-3-one
CID 170982133
3-piperazin-1-ium-1-ylidene-7-piperazin-1-ylphenothiazine
CID 3655944
hexane;phenothiazin-3-one
CID 170982113
propan-2-one;6-propan-2-yl-6-azaspiro[2.5]octane
CID 170791695
2-heptadecyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylphenothiazine;hydroiodide
CID 159875352
2-(4-propan-2-ylpiperazin-1-yl)-1,3-benzothiazole-5-carbaldehyde
CID 59588793

Frequently Asked Questions

What is the IUPAC name of 7-(3-propan-2-yl-3,9-diazaspiro[5.5]undecan-9-yl)phenothiazin-3-one?
The IUPAC name of 7-(3-propan-2-yl-3,9-diazaspiro[5.5]undecan-9-yl)phenothiazin-3-one (CID 170982103) is 7-(3-propan-2-yl-3,9-diazaspiro[5.5]undecan-9-yl)phenothiazin-3-one.
What is the SMILES notation for 7-(3-propan-2-yl-3,9-diazaspiro[5.5]undecan-9-yl)phenothiazin-3-one?
The canonical SMILES for 7-(3-propan-2-yl-3,9-diazaspiro[5.5]undecan-9-yl)phenothiazin-3-one is CC(C)N1CCC2(CCN(c3ccc4nc5ccc(=O)cc-5sc4c3)CC2)CC1.
What is the InChIKey of 7-(3-propan-2-yl-3,9-diazaspiro[5.5]undecan-9-yl)phenothiazin-3-one?
The InChIKey is FVNZYMRSAJUXEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3OS/c1-17(2)26-11-7-24(8-12-26)9-13-27(14-10-24)18-3-5-20-22(15-18)29-23-16-19(28)4-6-21(23)25-20/h3-6,15-17H,7-14H2,1-2H3.
What are the key properties of 7-(3-propan-2-yl-3,9-diazaspiro[5.5]undecan-9-yl)phenothiazin-3-one?
7-(3-propan-2-yl-3,9-diazaspiro[5.5]undecan-9-yl)phenothiazin-3-one has a molecular weight of 407.58 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-propan-2-yl-3,9-diazaspiro[5.5]undecan-9-yl)phenothiazin-3-one is sourced from PubChem (CID 170982103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).