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

C30H37N5O4S — CID 45268186

IUPAC2-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazin-2-yl]butanoic acid
SMILESCCC(C(=O)O)c1ccc2c(c1)N(CCCN1CCCN(c3cc(=O)n(C)c(=O)n3C)CC1)c1ccccc1S2
InChIInChI=1S/C30H37N5O4S/c1-4-22(29(37)38)21-11-12-26-24(19-21)35(23-9-5-6-10-25(23)40-26)16-8-14-33-13-7-15-34(18-17-33)27-20-28(36)32(3)30(39)31(27)2/h5-6,9-12,19-20,22H,4,7-8,13-18H2,1-3H3,(H,37,38)
InChIKeyMKKJPIHSAMRGEO-UHFFFAOYSA-N
MW563.72 g/mol
LogP3.87
Rot. Bonds8

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

2-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazin-2-yl]butanoic acid (PubChem CID 45268186) 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]butanoic 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]butanoic acid
PubChem CID45268186
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]butanoic acid
SMILESCCC(C(=O)O)c1ccc2c(c1)N(CCCN1CCCN(c3cc(=O)n(C)c(=O)n3C)CC1)c1ccccc1S2
InChIInChI=1S/C30H37N5O4S/c1-4-22(29(37)38)21-11-12-26-24(19-21)35(23-9-5-6-10-25(23)40-26)16-8-14-33-13-7-15-34(18-17-33)27-20-28(36)32(3)30(39)31(27)2/h5-6,9-12,19-20,22H,4,7-8,13-18H2,1-3H3,(H,37,38)
InChIKeyMKKJPIHSAMRGEO-UHFFFAOYSA-N
XLogP3.87
TPSA91.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.72
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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]butanoic 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]butanoic acid (CID 45268186) is 2-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazin-2-yl]butanoic 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]butanoic 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]butanoic acid is CCC(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]butanoic acid?
The InChIKey is MKKJPIHSAMRGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O4S/c1-4-22(29(37)38)21-11-12-26-24(19-21)35(23-9-5-6-10-25(23)40-26)16-8-14-33-13-7-15-34(18-17-33)27-20-28(36)32(3)30(39)31(27)2/h5-6,9-12,19-20,22H,4,7-8,13-18H2,1-3H3,(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]butanoic acid?
2-[10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazin-2-yl]butanoic acid has a molecular weight of 563.72 g/mol, XLogP of 3.87, 8 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]butanoic acid is sourced from PubChem (CID 45268186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).