3-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propoxy]propyl-methylcarbamic acid

C24H28N4O5 — CID 138696039

IUPAC3-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propoxy]propyl-methylcarbamic acid
SMILESCN(CCCOCCCc1ccc2c(c1)c1cccnc1n2C1CCC(=O)NC1=O)C(=O)O
InChIInChI=1S/C24H28N4O5/c1-27(24(31)32)12-4-14-33-13-3-5-16-7-8-19-18(15-16)17-6-2-11-25-22(17)28(19)20-9-10-21(29)26-23(20)30/h2,6-8,11,15,20H,3-5,9-10,12-14H2,1H3,(H,31,32)(H,26,29,30)
InChIKeyUQSNLIYKIGVXOH-UHFFFAOYSA-N
MW452.51 g/mol
LogP3.12
Rot. Bonds9

About 3-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propoxy]propyl-methylcarbamic acid

3-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propoxy]propyl-methylcarbamic acid (PubChem CID 138696039) has the molecular formula C24H28N4O5 and a molecular weight of 452.51 g/mol. Its IUPAC name is 3-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propoxy]propyl-methylcarbamic acid.

Molecular Properties

Compound Name3-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propoxy]propyl-methylcarbamic acid
PubChem CID138696039
Molecular FormulaC24H28N4O5
Molecular Weight452.51 g/mol
Exact Mass452.21
IUPAC Name3-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propoxy]propyl-methylcarbamic acid
SMILESCN(CCCOCCCc1ccc2c(c1)c1cccnc1n2C1CCC(=O)NC1=O)C(=O)O
InChIInChI=1S/C24H28N4O5/c1-27(24(31)32)12-4-14-33-13-3-5-16-7-8-19-18(15-16)17-6-2-11-25-22(17)28(19)20-9-10-21(29)26-23(20)30/h2,6-8,11,15,20H,3-5,9-10,12-14H2,1H3,(H,31,32)(H,26,29,30)
InChIKeyUQSNLIYKIGVXOH-UHFFFAOYSA-N
XLogP3.12
TPSA113.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propoxy]propyl-methylcarbamic acid?
The IUPAC name of 3-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propoxy]propyl-methylcarbamic acid (CID 138696039) is 3-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propoxy]propyl-methylcarbamic acid.
What is the SMILES notation for 3-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propoxy]propyl-methylcarbamic acid?
The canonical SMILES for 3-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propoxy]propyl-methylcarbamic acid is CN(CCCOCCCc1ccc2c(c1)c1cccnc1n2C1CCC(=O)NC1=O)C(=O)O.
What is the InChIKey of 3-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propoxy]propyl-methylcarbamic acid?
The InChIKey is UQSNLIYKIGVXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O5/c1-27(24(31)32)12-4-14-33-13-3-5-16-7-8-19-18(15-16)17-6-2-11-25-22(17)28(19)20-9-10-21(29)26-23(20)30/h2,6-8,11,15,20H,3-5,9-10,12-14H2,1H3,(H,31,32)(H,26,29,30).
What are the key properties of 3-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propoxy]propyl-methylcarbamic acid?
3-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propoxy]propyl-methylcarbamic acid has a molecular weight of 452.51 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[9-(2,6-dioxopiperidin-3-yl)pyrido[2,3-b]indol-6-yl]propoxy]propyl-methylcarbamic acid is sourced from PubChem (CID 138696039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).