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

C27H31N5O4S — CID 45269069

IUPAC10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazine-1-carboxylic acid
SMILESCn1c(N2CCCN(CCCN3c4ccccc4Sc4cccc(C(=O)O)c43)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)13-7-15-32-20-9-3-4-10-21(20)37-22-11-5-8-19(25(22)32)26(34)35/h3-5,8-11,18H,6-7,12-17H2,1-2H3,(H,34,35)
InChIKeyGGTPJIUWVNXICI-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-1-carboxylic acid

10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazine-1-carboxylic acid (PubChem CID 45269069) 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-1-carboxylic acid.

Molecular Properties

Compound Name10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazine-1-carboxylic acid
PubChem CID45269069
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-1-carboxylic acid
SMILESCn1c(N2CCCN(CCCN3c4ccccc4Sc4cccc(C(=O)O)c43)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)13-7-15-32-20-9-3-4-10-21(20)37-22-11-5-8-19(25(22)32)26(34)35/h3-5,8-11,18H,6-7,12-17H2,1-2H3,(H,34,35)
InChIKeyGGTPJIUWVNXICI-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

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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-1-carboxylic acid?
The IUPAC name of 10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazine-1-carboxylic acid (CID 45269069) is 10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazine-1-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-1-carboxylic acid?
The canonical SMILES for 10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazine-1-carboxylic acid is Cn1c(N2CCCN(CCCN3c4ccccc4Sc4cccc(C(=O)O)c43)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-1-carboxylic acid?
The InChIKey is GGTPJIUWVNXICI-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)13-7-15-32-20-9-3-4-10-21(20)37-22-11-5-8-19(25(22)32)26(34)35/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-1-carboxylic acid?
10-[3-[4-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-1,4-diazepan-1-yl]propyl]phenothiazine-1-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-1-carboxylic acid is sourced from PubChem (CID 45269069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).