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

C29H35N5O4S — CID 45267329

IUPAC3-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazin-2-yl]propanoic acid
SMILESCn1c(N2CCCN(CCCN3c4ccccc4Sc4ccc(CCC(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C29H35N5O4S/c1-30-26(20-27(35)31(2)29(30)38)33-15-5-13-32(17-18-33)14-6-16-34-22-7-3-4-8-24(22)39-25-11-9-21(19-23(25)34)10-12-28(36)37/h3-4,7-9,11,19-20H,5-6,10,12-18H2,1-2H3,(H,36,37)
InChIKeyLVQDPXHGLLUJTK-UHFFFAOYSA-N
MW549.70 g/mol
LogP3.31
Rot. Bonds8

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

3-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazin-2-yl]propanoic acid (PubChem CID 45267329) has the molecular formula C29H35N5O4S and a molecular weight of 549.70 g/mol. Its IUPAC name is 3-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazin-2-yl]propanoic acid
PubChem CID45267329
Molecular FormulaC29H35N5O4S
Molecular Weight549.70 g/mol
Exact Mass549.24
IUPAC Name3-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazin-2-yl]propanoic acid
SMILESCn1c(N2CCCN(CCCN3c4ccccc4Sc4ccc(CCC(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C29H35N5O4S/c1-30-26(20-27(35)31(2)29(30)38)33-15-5-13-32(17-18-33)14-6-16-34-22-7-3-4-8-24(22)39-25-11-9-21(19-23(25)34)10-12-28(36)37/h3-4,7-9,11,19-20H,5-6,10,12-18H2,1-2H3,(H,36,37)
InChIKeyLVQDPXHGLLUJTK-UHFFFAOYSA-N
XLogP3.31
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.70
LogP ≤ 53.31
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
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 3-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazin-2-yl]propanoic acid?
The IUPAC name of 3-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazin-2-yl]propanoic acid (CID 45267329) is 3-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-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)-1,4-diazepan-1-yl]propyl]phenothiazin-2-yl]propanoic acid?
The canonical SMILES for 3-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazin-2-yl]propanoic acid is Cn1c(N2CCCN(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)-1,4-diazepan-1-yl]propyl]phenothiazin-2-yl]propanoic acid?
The InChIKey is LVQDPXHGLLUJTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O4S/c1-30-26(20-27(35)31(2)29(30)38)33-15-5-13-32(17-18-33)14-6-16-34-22-7-3-4-8-24(22)39-25-11-9-21(19-23(25)34)10-12-28(36)37/h3-4,7-9,11,19-20H,5-6,10,12-18H2,1-2H3,(H,36,37).
What are the key properties of 3-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazin-2-yl]propanoic acid?
3-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazin-2-yl]propanoic acid has a molecular weight of 549.70 g/mol, XLogP of 3.31, 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)-1,4-diazepan-1-yl]propyl]phenothiazin-2-yl]propanoic acid is sourced from PubChem (CID 45267329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).