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

C29H35N5O4S — CID 45269063

IUPAC10-[[1-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-methylamino]propyl]piperidin-4-yl]methyl]phenothiazine-2-carboxylic acid
SMILESCN(CCCN1CCC(CN2c3ccccc3Sc3ccc(C(=O)O)cc32)CC1)c1cc(=O)n(C)c(=O)n1C
InChIInChI=1S/C29H35N5O4S/c1-30(26-18-27(35)32(3)29(38)31(26)2)13-6-14-33-15-11-20(12-16-33)19-34-22-7-4-5-8-24(22)39-25-10-9-21(28(36)37)17-23(25)34/h4-5,7-10,17-18,20H,6,11-16,19H2,1-3H3,(H,36,37)
InChIKeyMMKZIPYPZZNRTO-UHFFFAOYSA-N
MW549.70 g/mol
LogP3.62
Rot. Bonds8

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

10-[[1-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-methylamino]propyl]piperidin-4-yl]methyl]phenothiazine-2-carboxylic acid (PubChem CID 45269063) has the molecular formula C29H35N5O4S and a molecular weight of 549.70 g/mol. Its IUPAC name is 10-[[1-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-methylamino]propyl]piperidin-4-yl]methyl]phenothiazine-2-carboxylic acid.

Molecular Properties

Compound Name10-[[1-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-methylamino]propyl]piperidin-4-yl]methyl]phenothiazine-2-carboxylic acid
PubChem CID45269063
Molecular FormulaC29H35N5O4S
Molecular Weight549.70 g/mol
Exact Mass549.24
IUPAC Name10-[[1-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-methylamino]propyl]piperidin-4-yl]methyl]phenothiazine-2-carboxylic acid
SMILESCN(CCCN1CCC(CN2c3ccccc3Sc3ccc(C(=O)O)cc32)CC1)c1cc(=O)n(C)c(=O)n1C
InChIInChI=1S/C29H35N5O4S/c1-30(26-18-27(35)32(3)29(38)31(26)2)13-6-14-33-15-11-20(12-16-33)19-34-22-7-4-5-8-24(22)39-25-10-9-21(28(36)37)17-23(25)34/h4-5,7-10,17-18,20H,6,11-16,19H2,1-3H3,(H,36,37)
InChIKeyMMKZIPYPZZNRTO-UHFFFAOYSA-N
XLogP3.62
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 ≤ 53.62
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
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
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
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 10-[[1-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-methylamino]propyl]piperidin-4-yl]methyl]phenothiazine-2-carboxylic acid?
The IUPAC name of 10-[[1-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-methylamino]propyl]piperidin-4-yl]methyl]phenothiazine-2-carboxylic acid (CID 45269063) is 10-[[1-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-methylamino]propyl]piperidin-4-yl]methyl]phenothiazine-2-carboxylic acid.
What is the SMILES notation for 10-[[1-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-methylamino]propyl]piperidin-4-yl]methyl]phenothiazine-2-carboxylic acid?
The canonical SMILES for 10-[[1-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-methylamino]propyl]piperidin-4-yl]methyl]phenothiazine-2-carboxylic acid is CN(CCCN1CCC(CN2c3ccccc3Sc3ccc(C(=O)O)cc32)CC1)c1cc(=O)n(C)c(=O)n1C.
What is the InChIKey of 10-[[1-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-methylamino]propyl]piperidin-4-yl]methyl]phenothiazine-2-carboxylic acid?
The InChIKey is MMKZIPYPZZNRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O4S/c1-30(26-18-27(35)32(3)29(38)31(26)2)13-6-14-33-15-11-20(12-16-33)19-34-22-7-4-5-8-24(22)39-25-10-9-21(28(36)37)17-23(25)34/h4-5,7-10,17-18,20H,6,11-16,19H2,1-3H3,(H,36,37).
What are the key properties of 10-[[1-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-methylamino]propyl]piperidin-4-yl]methyl]phenothiazine-2-carboxylic acid?
10-[[1-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-methylamino]propyl]piperidin-4-yl]methyl]phenothiazine-2-carboxylic acid has a molecular weight of 549.70 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[[1-[3-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-methylamino]propyl]piperidin-4-yl]methyl]phenothiazine-2-carboxylic acid is sourced from PubChem (CID 45269063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).