tert-butyl 4-(1-ethyl-9-methyl-10H-phenothiazin-3-yl)piperazine-1-carboxylate;trihydroiodide

C24H34I3N3O2S — CID 67972198

IUPACtert-butyl 4-(1-ethyl-9-methyl-10H-phenothiazin-3-yl)piperazine-1-carboxylate;trihydroiodide
SMILESCCc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)cc2c1Nc1c(C)cccc1S2.I.I.I
InChIInChI=1S/C24H31N3O2S.3HI/c1-6-17-14-18(26-10-12-27(13-11-26)23(28)29-24(3,4)5)15-20-22(17)25-21-16(2)8-7-9-19(21)30-20;;;/h7-9,14-15,25H,6,10-13H2,1-5H3;3*1H
InChIKeyLCUYJPCYWQTXCA-UHFFFAOYSA-N
MW809.33 g/mol
LogP7.68
Rot. Bonds2

About tert-butyl 4-(1-ethyl-9-methyl-10H-phenothiazin-3-yl)piperazine-1-carboxylate;trihydroiodide

tert-butyl 4-(1-ethyl-9-methyl-10H-phenothiazin-3-yl)piperazine-1-carboxylate;trihydroiodide (PubChem CID 67972198) has the molecular formula C24H34I3N3O2S and a molecular weight of 809.33 g/mol. Its IUPAC name is tert-butyl 4-(1-ethyl-9-methyl-10H-phenothiazin-3-yl)piperazine-1-carboxylate;trihydroiodide.

Molecular Properties

Compound Nametert-butyl 4-(1-ethyl-9-methyl-10H-phenothiazin-3-yl)piperazine-1-carboxylate;trihydroiodide
PubChem CID67972198
Molecular FormulaC24H34I3N3O2S
Molecular Weight809.33 g/mol
Exact Mass808.95
IUPAC Nametert-butyl 4-(1-ethyl-9-methyl-10H-phenothiazin-3-yl)piperazine-1-carboxylate;trihydroiodide
SMILESCCc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)cc2c1Nc1c(C)cccc1S2.I.I.I
InChIInChI=1S/C24H31N3O2S.3HI/c1-6-17-14-18(26-10-12-27(13-11-26)23(28)29-24(3,4)5)15-20-22(17)25-21-16(2)8-7-9-19(21)30-20;;;/h7-9,14-15,25H,6,10-13H2,1-5H3;3*1H
InChIKeyLCUYJPCYWQTXCA-UHFFFAOYSA-N
XLogP7.68
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.33
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[7-(diethylamino)-1-ethyl-10H-phenothiazin-3-yl]piperazine-1-carboxylate
CID 90307457
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 4-(10H-phenothiazin-1-ylmethyl)piperidine-1-carboxylate
CID 140979929
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid
CID 155669790
tert-butyl 4-[3-(bromomethyl)phenyl]piperazine-1-carboxylate
CID 118989347
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-[7-[bis(2-methoxyethyl)amino]-10H-phenothiazin-3-yl]piperazine-1-carboxylate
CID 66562440
tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate
CID 134481570
tert-butyl 4-[3-bromo-4-chloro-5-(ethylperoxymethyl)phenyl]piperazine-1-carboxylate
CID 20680470
tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate
CID 53402759

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1-ethyl-9-methyl-10H-phenothiazin-3-yl)piperazine-1-carboxylate;trihydroiodide?
The IUPAC name of tert-butyl 4-(1-ethyl-9-methyl-10H-phenothiazin-3-yl)piperazine-1-carboxylate;trihydroiodide (CID 67972198) is tert-butyl 4-(1-ethyl-9-methyl-10H-phenothiazin-3-yl)piperazine-1-carboxylate;trihydroiodide.
What is the SMILES notation for tert-butyl 4-(1-ethyl-9-methyl-10H-phenothiazin-3-yl)piperazine-1-carboxylate;trihydroiodide?
The canonical SMILES for tert-butyl 4-(1-ethyl-9-methyl-10H-phenothiazin-3-yl)piperazine-1-carboxylate;trihydroiodide is CCc1cc(N2CCN(C(=O)OC(C)(C)C)CC2)cc2c1Nc1c(C)cccc1S2.I.I.I.
What is the InChIKey of tert-butyl 4-(1-ethyl-9-methyl-10H-phenothiazin-3-yl)piperazine-1-carboxylate;trihydroiodide?
The InChIKey is LCUYJPCYWQTXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2S.3HI/c1-6-17-14-18(26-10-12-27(13-11-26)23(28)29-24(3,4)5)15-20-22(17)25-21-16(2)8-7-9-19(21)30-20;;;/h7-9,14-15,25H,6,10-13H2,1-5H3;3*1H.
What are the key properties of tert-butyl 4-(1-ethyl-9-methyl-10H-phenothiazin-3-yl)piperazine-1-carboxylate;trihydroiodide?
tert-butyl 4-(1-ethyl-9-methyl-10H-phenothiazin-3-yl)piperazine-1-carboxylate;trihydroiodide has a molecular weight of 809.33 g/mol, XLogP of 7.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1-ethyl-9-methyl-10H-phenothiazin-3-yl)piperazine-1-carboxylate;trihydroiodide is sourced from PubChem (CID 67972198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).