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

C28H33N5O4S — CID 45267326

IUPAC2-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazin-2-yl]acetic acid
SMILESCn1c(N2CCCN(CCCN3c4ccccc4Sc4ccc(CC(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C28H33N5O4S/c1-29-25(19-26(34)30(2)28(29)37)32-13-5-11-31(15-16-32)12-6-14-33-21-7-3-4-8-23(21)38-24-10-9-20(17-22(24)33)18-27(35)36/h3-4,7-10,17,19H,5-6,11-16,18H2,1-2H3,(H,35,36)
InChIKeyYJGZARVVQHKNAU-UHFFFAOYSA-N
MW535.67 g/mol
LogP2.92
Rot. Bonds7

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

2-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazin-2-yl]acetic acid (PubChem CID 45267326) has the molecular formula C28H33N5O4S and a molecular weight of 535.67 g/mol. Its IUPAC name is 2-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazin-2-yl]acetic acid
PubChem CID45267326
Molecular FormulaC28H33N5O4S
Molecular Weight535.67 g/mol
Exact Mass535.23
IUPAC Name2-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazin-2-yl]acetic acid
SMILESCn1c(N2CCCN(CCCN3c4ccccc4Sc4ccc(CC(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C28H33N5O4S/c1-29-25(19-26(34)30(2)28(29)37)32-13-5-11-31(15-16-32)12-6-14-33-21-7-3-4-8-23(21)38-24-10-9-20(17-22(24)33)18-27(35)36/h3-4,7-10,17,19H,5-6,11-16,18H2,1-2H3,(H,35,36)
InChIKeyYJGZARVVQHKNAU-UHFFFAOYSA-N
XLogP2.92
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
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
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
3-(10-(3-(4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)piperazin-1-yl)propyl)-10H-phenothiazin-2-yl)propanoic acid
CID 45268185
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-yl)(methyl)amino)propyl)piperidin-4-yl)methyl)-10H-phenothiazine-2-carboxylic acid
CID 45269063
2-(10-(3-(4-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-5,6-dihydropyridin-1(2H)-yl)propyl)-10H-phenothiazin-2-yl)acetic acid
CID 45269933

Frequently Asked Questions

What is the IUPAC name of 2-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazin-2-yl]acetic acid?
The IUPAC name of 2-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazin-2-yl]acetic acid (CID 45267326) is 2-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazin-2-yl]acetic acid.
What is the SMILES notation for 2-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazin-2-yl]acetic acid?
The canonical SMILES for 2-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazin-2-yl]acetic acid is Cn1c(N2CCCN(CCCN3c4ccccc4Sc4ccc(CC(=O)O)cc43)CC2)cc(=O)n(C)c1=O.
What is the InChIKey of 2-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazin-2-yl]acetic acid?
The InChIKey is YJGZARVVQHKNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O4S/c1-29-25(19-26(34)30(2)28(29)37)32-13-5-11-31(15-16-32)12-6-14-33-21-7-3-4-8-23(21)38-24-10-9-20(17-22(24)33)18-27(35)36/h3-4,7-10,17,19H,5-6,11-16,18H2,1-2H3,(H,35,36).
What are the key properties of 2-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazin-2-yl]acetic acid?
2-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazin-2-yl]acetic acid has a molecular weight of 535.67 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazin-2-yl]acetic acid is sourced from PubChem (CID 45267326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).