3-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]phenothiazin-2-yl]propanoic acid

C28H33N5O4S — CID 45268185

IUPAC3-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]phenothiazin-2-yl]propanoic acid
SMILESCn1c(N2CCN(CCCN3c4ccccc4Sc4ccc(CCC(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C28H33N5O4S/c1-29-25(19-26(34)30(2)28(29)37)32-16-14-31(15-17-32)12-5-13-33-21-6-3-4-7-23(21)38-24-10-8-20(18-22(24)33)9-11-27(35)36/h3-4,6-8,10,18-19H,5,9,11-17H2,1-2H3,(H,35,36)
InChIKeyRIUIDVINUPJOQH-UHFFFAOYSA-N
MW535.67 g/mol
LogP2.92
Rot. Bonds8

About 3-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]phenothiazin-2-yl]propanoic acid

3-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]phenothiazin-2-yl]propanoic acid (PubChem CID 45268185) has the molecular formula C28H33N5O4S and a molecular weight of 535.67 g/mol. Its IUPAC name is 3-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]phenothiazin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]phenothiazin-2-yl]propanoic acid
PubChem CID45268185
Molecular FormulaC28H33N5O4S
Molecular Weight535.67 g/mol
Exact Mass535.23
IUPAC Name3-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]phenothiazin-2-yl]propanoic acid
SMILESCn1c(N2CCN(CCCN3c4ccccc4Sc4ccc(CCC(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C28H33N5O4S/c1-29-25(19-26(34)30(2)28(29)37)32-16-14-31(15-17-32)12-5-13-33-21-6-3-4-7-23(21)38-24-10-8-20(18-22(24)33)9-11-27(35)36/h3-4,6-8,10,18-19H,5,9,11-17H2,1-2H3,(H,35,36)
InChIKeyRIUIDVINUPJOQH-UHFFFAOYSA-N
XLogP2.92
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.67
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(10-(3-(4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)piperazin-1-yl)propyl)-10H-phenothiazin-2-yl)acetic acid
CID 44189144
2-(10-(3-(4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-1,4-diazepan-1-yl)propyl)-10H-phenothiazin-2-yl)acetic acid
CID 45267326
3-(10-(3-(4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-1,4-diazepan-1-yl)propyl)-10H-phenothiazin-2-yl)propanoic acid
CID 45267329
10-(3-(4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-1,4-diazepan-1-yl)propyl)-10H-phenothiazine-2-carboxylic acid
CID 45268181
2-(10-(3-(4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-1,4-diazepan-1-yl)propyl)-10H-phenothiazin-2-yl)butanoic acid
CID 45268186
10-(2-(4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)piperazin-1-yl)ethyl)-10H-phenothiazine-2-carboxylic acid
CID 45269070
2-(10-(3-(4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-1,4-diazepan-1-yl)propyl)-10H-phenothiazin-2-yl)-2-methylpropanoic acid
CID 45269073
10-(3-(4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)piperazin-1-yl)propyl)-10H-phenothiazine-2-carboxylic acid
CID 45270750
10-(4-(4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)piperazin-1-yl)butyl)-10H-phenothiazine-2-carboxylic acid
CID 45270753
2-(10-(3-(4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-1,4-diazepan-1-yl)propyl)-10H-phenothiazin-2-yl)propanoic acid
CID 45270755
10-((1-(3-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-ylamino)propyl)piperidin-4-yl)methyl)-10H-phenothiazine-2-carboxylic acid
CID 45269062
10-((1-(3-((1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)(methyl)amino)propyl)piperidin-4-yl)methyl)-10H-phenothiazine-2-carboxylic acid
CID 45269063

Frequently Asked Questions

What is the IUPAC name of 3-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]phenothiazin-2-yl]propanoic acid?
The IUPAC name of 3-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]phenothiazin-2-yl]propanoic acid (CID 45268185) is 3-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]phenothiazin-2-yl]propanoic acid.
What is the SMILES notation for 3-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]phenothiazin-2-yl]propanoic acid?
The canonical SMILES for 3-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]phenothiazin-2-yl]propanoic acid is Cn1c(N2CCN(CCCN3c4ccccc4Sc4ccc(CCC(=O)O)cc43)CC2)cc(=O)n(C)c1=O.
What is the InChIKey of 3-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]phenothiazin-2-yl]propanoic acid?
The InChIKey is RIUIDVINUPJOQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4S/c1-29-25(19-26(34)30(2)28(29)37)32-16-14-31(15-17-32)12-5-13-33-21-6-3-4-7-23(21)38-24-10-8-20(18-22(24)33)9-11-27(35)36/h3-4,6-8,10,18-19H,5,9,11-17H2,1-2H3,(H,35,36).
What are the key properties of 3-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]phenothiazin-2-yl]propanoic acid?
3-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]phenothiazin-2-yl]propanoic acid has a molecular weight of 535.67 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)piperazin-1-yl]propyl]phenothiazin-2-yl]propanoic acid is sourced from PubChem (CID 45268185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).