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

C29H35N5O4S — CID 45270755

IUPAC2-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazin-2-yl]propanoic acid
SMILESCC(C(=O)O)c1ccc2c(c1)N(CCCN1CCCN(c3cc(=O)n(C)c(=O)n3C)CC1)c1ccccc1S2
InChIInChI=1S/C29H35N5O4S/c1-20(28(36)37)21-10-11-25-23(18-21)34(22-8-4-5-9-24(22)39-25)15-7-13-32-12-6-14-33(17-16-32)26-19-27(35)31(3)29(38)30(26)2/h4-5,8-11,18-20H,6-7,12-17H2,1-3H3,(H,36,37)
InChIKeyVKAAMGNCPQOWFB-UHFFFAOYSA-N
MW549.70 g/mol
LogP3.48
Rot. Bonds7

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

2-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazin-2-yl]propanoic acid (PubChem CID 45270755) has the molecular formula C29H35N5O4S and a molecular weight of 549.70 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]propanoic 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]propanoic acid
PubChem CID45270755
Molecular FormulaC29H35N5O4S
Molecular Weight549.70 g/mol
Exact Mass549.24
IUPAC Name2-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazin-2-yl]propanoic acid
SMILESCC(C(=O)O)c1ccc2c(c1)N(CCCN1CCCN(c3cc(=O)n(C)c(=O)n3C)CC1)c1ccccc1S2
InChIInChI=1S/C29H35N5O4S/c1-20(28(36)37)21-10-11-25-23(18-21)34(22-8-4-5-9-24(22)39-25)15-7-13-32-12-6-14-33(17-16-32)26-19-27(35)31(3)29(38)30(26)2/h4-5,8-11,18-20H,6-7,12-17H2,1-3H3,(H,36,37)
InChIKeyVKAAMGNCPQOWFB-UHFFFAOYSA-N
XLogP3.48
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.70
LogP ≤ 53.48
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]propanoic 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]propanoic 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]propanoic acid (CID 45270755) is 2-[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 2-[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 2-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazin-2-yl]propanoic acid is CC(C(=O)O)c1ccc2c(c1)N(CCCN1CCCN(c3cc(=O)n(C)c(=O)n3C)CC1)c1ccccc1S2.
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]propanoic acid?
The InChIKey is VKAAMGNCPQOWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O4S/c1-20(28(36)37)21-10-11-25-23(18-21)34(22-8-4-5-9-24(22)39-25)15-7-13-32-12-6-14-33(17-16-32)26-19-27(35)31(3)29(38)30(26)2/h4-5,8-11,18-20H,6-7,12-17H2,1-3H3,(H,36,37).
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]propanoic acid?
2-[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 3.48, 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]propanoic acid is sourced from PubChem (CID 45270755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).