[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-phenothiazin-10-ylmethanone

C24H24N4O2S — CID 16669714

IUPAC[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-phenothiazin-10-ylmethanone
SMILESCn1ccnc1C1(O)CC2CCC(C1)N2C(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C24H24N4O2S/c1-26-13-12-25-22(26)24(30)14-16-10-11-17(15-24)27(16)23(29)28-18-6-2-4-8-20(18)31-21-9-5-3-7-19(21)28/h2-9,12-13,16-17,30H,10-11,14-15H2,1H3
InChIKeyFMRKKFFKHLULPV-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.66
Rot. Bonds1

About [3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-phenothiazin-10-ylmethanone

[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-phenothiazin-10-ylmethanone (PubChem CID 16669714) has the molecular formula C24H24N4O2S and a molecular weight of 432.55 g/mol. Its IUPAC name is [3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-phenothiazin-10-ylmethanone.

Molecular Properties

Compound Name[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-phenothiazin-10-ylmethanone
PubChem CID16669714
Molecular FormulaC24H24N4O2S
Molecular Weight432.55 g/mol
Exact Mass432.16
IUPAC Name[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-phenothiazin-10-ylmethanone
SMILESCn1ccnc1C1(O)CC2CCC(C1)N2C(=O)N1c2ccccc2Sc2ccccc21
InChIInChI=1S/C24H24N4O2S/c1-26-13-12-25-22(26)24(30)14-16-10-11-17(15-24)27(16)23(29)28-18-6-2-4-8-20(18)31-21-9-5-3-7-19(21)28/h2-9,12-13,16-17,30H,10-11,14-15H2,1H3
InChIKeyFMRKKFFKHLULPV-UHFFFAOYSA-N
XLogP4.66
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-phenothiazin-10-ylmethanone?
The IUPAC name of [3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-phenothiazin-10-ylmethanone (CID 16669714) is [3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-phenothiazin-10-ylmethanone.
What is the SMILES notation for [3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-phenothiazin-10-ylmethanone?
The canonical SMILES for [3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-phenothiazin-10-ylmethanone is Cn1ccnc1C1(O)CC2CCC(C1)N2C(=O)N1c2ccccc2Sc2ccccc21.
What is the InChIKey of [3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-phenothiazin-10-ylmethanone?
The InChIKey is FMRKKFFKHLULPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2S/c1-26-13-12-25-22(26)24(30)14-16-10-11-17(15-24)27(16)23(29)28-18-6-2-4-8-20(18)31-21-9-5-3-7-19(21)28/h2-9,12-13,16-17,30H,10-11,14-15H2,1H3.
What are the key properties of [3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-phenothiazin-10-ylmethanone?
[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-phenothiazin-10-ylmethanone has a molecular weight of 432.55 g/mol, XLogP of 4.66, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-phenothiazin-10-ylmethanone is sourced from PubChem (CID 16669714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).