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

C30H37N5O4S — CID 45269073

IUPAC2-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazin-2-yl]-2-methylpropanoic acid
SMILESCn1c(N2CCCN(CCCN3c4ccccc4Sc4ccc(C(C)(C)C(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C30H37N5O4S/c1-30(2,28(37)38)21-11-12-25-23(19-21)35(22-9-5-6-10-24(22)40-25)16-8-14-33-13-7-15-34(18-17-33)26-20-27(36)32(4)29(39)31(26)3/h5-6,9-12,19-20H,7-8,13-18H2,1-4H3,(H,37,38)
InChIKeyWEFSNJOGTPXLGH-UHFFFAOYSA-N
MW563.72 g/mol
LogP3.65
Rot. Bonds7

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

2-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazin-2-yl]-2-methylpropanoic acid (PubChem CID 45269073) has the molecular formula C30H37N5O4S and a molecular weight of 563.72 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]-2-methylpropanoic 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]-2-methylpropanoic acid
PubChem CID45269073
Molecular FormulaC30H37N5O4S
Molecular Weight563.72 g/mol
Exact Mass563.26
IUPAC Name2-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazin-2-yl]-2-methylpropanoic acid
SMILESCn1c(N2CCCN(CCCN3c4ccccc4Sc4ccc(C(C)(C)C(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIInChI=1S/C30H37N5O4S/c1-30(2,28(37)38)21-11-12-25-23(19-21)35(22-9-5-6-10-24(22)40-25)16-8-14-33-13-7-15-34(18-17-33)26-20-27(36)32(4)29(39)31(26)3/h5-6,9-12,19-20H,7-8,13-18H2,1-4H3,(H,37,38)
InChIKeyWEFSNJOGTPXLGH-UHFFFAOYSA-N
XLogP3.65
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.72
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-2-methylpropanoic 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]-2-methylpropanoic acid (CID 45269073) is 2-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazin-2-yl]-2-methylpropanoic 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]-2-methylpropanoic 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]-2-methylpropanoic acid is Cn1c(N2CCCN(CCCN3c4ccccc4Sc4ccc(C(C)(C)C(=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]-2-methylpropanoic acid?
The InChIKey is WEFSNJOGTPXLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O4S/c1-30(2,28(37)38)21-11-12-25-23(19-21)35(22-9-5-6-10-24(22)40-25)16-8-14-33-13-7-15-34(18-17-33)26-20-27(36)32(4)29(39)31(26)3/h5-6,9-12,19-20H,7-8,13-18H2,1-4H3,(H,37,38).
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]-2-methylpropanoic acid?
2-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazin-2-yl]-2-methylpropanoic acid has a molecular weight of 563.72 g/mol, XLogP of 3.65, 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]-2-methylpropanoic acid is sourced from PubChem (CID 45269073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).