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

C27H31N5O4S — CID 45268182

IUPAC10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazine-4-carboxylic acid
SMILESCn1c(N2CCCN(CCCN3c4ccccc4Sc4c(C(=O)O)cccc43)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C27H31N5O4S/c1-28-23(18-24(33)29(2)27(28)36)31-14-6-12-30(16-17-31)13-7-15-32-20-9-3-4-11-22(20)37-25-19(26(34)35)8-5-10-21(25)32/h3-5,8-11,18H,6-7,12-17H2,1-2H3,(H,34,35)
InChIKeyJONUVZHQXKYZDL-UHFFFAOYSA-N
MW521.64 g/mol
LogP2.99
Rot. Bonds6

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

10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazine-4-carboxylic acid (PubChem CID 45268182) has the molecular formula C27H31N5O4S and a molecular weight of 521.64 g/mol. Its IUPAC name is 10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazine-4-carboxylic acid.

Molecular Properties

Compound Name10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazine-4-carboxylic acid
PubChem CID45268182
Molecular FormulaC27H31N5O4S
Molecular Weight521.64 g/mol
Exact Mass521.21
IUPAC Name10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazine-4-carboxylic acid
SMILESCn1c(N2CCCN(CCCN3c4ccccc4Sc4c(C(=O)O)cccc43)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C27H31N5O4S/c1-28-23(18-24(33)29(2)27(28)36)31-14-6-12-30(16-17-31)13-7-15-32-20-9-3-4-11-22(20)37-25-19(26(34)35)8-5-10-21(25)32/h3-5,8-11,18H,6-7,12-17H2,1-2H3,(H,34,35)
InChIKeyJONUVZHQXKYZDL-UHFFFAOYSA-N
XLogP2.99
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.64
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

10-Ethyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxylic acid
CID 4083986
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
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

Frequently Asked Questions

What is the IUPAC name of 10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazine-4-carboxylic acid?
The IUPAC name of 10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazine-4-carboxylic acid (CID 45268182) is 10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazine-4-carboxylic acid.
What is the SMILES notation for 10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazine-4-carboxylic acid?
The canonical SMILES for 10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazine-4-carboxylic acid is Cn1c(N2CCCN(CCCN3c4ccccc4Sc4c(C(=O)O)cccc43)CC2)cc(=O)n(C)c1=O.
What is the InChIKey of 10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazine-4-carboxylic acid?
The InChIKey is JONUVZHQXKYZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O4S/c1-28-23(18-24(33)29(2)27(28)36)31-14-6-12-30(16-17-31)13-7-15-32-20-9-3-4-11-22(20)37-25-19(26(34)35)8-5-10-21(25)32/h3-5,8-11,18H,6-7,12-17H2,1-2H3,(H,34,35).
What are the key properties of 10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazine-4-carboxylic acid?
10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazine-4-carboxylic acid has a molecular weight of 521.64 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazine-4-carboxylic acid is sourced from PubChem (CID 45268182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).