6-[2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid

C23H26N4O3 — CID 71284290

IUPAC6-[2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc2c(c1)cc(CN1CC3CC1CN3)n2C
InChIInChI=1S/C23H26N4O3/c1-3-13-8-19(23(29)30)22(28)25-21(13)14-4-5-20-15(6-14)7-18(26(20)2)12-27-11-16-9-17(27)10-24-16/h4-8,16-17,24H,3,9-12H2,1-2H3,(H,25,28)(H,29,30)
InChIKeyWDZLNOCKIHYERO-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.34
Rot. Bonds5

About 6-[2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid

6-[2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid (PubChem CID 71284290) has the molecular formula C23H26N4O3 and a molecular weight of 406.49 g/mol. Its IUPAC name is 6-[2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid
PubChem CID71284290
Molecular FormulaC23H26N4O3
Molecular Weight406.49 g/mol
Exact Mass406.20
IUPAC Name6-[2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid
SMILESCCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc2c(c1)cc(CN1CC3CC1CN3)n2C
InChIInChI=1S/C23H26N4O3/c1-3-13-8-19(23(29)30)22(28)25-21(13)14-4-5-20-15(6-14)7-18(26(20)2)12-27-11-16-9-17(27)10-24-16/h4-8,16-17,24H,3,9-12H2,1-2H3,(H,25,28)(H,29,30)
InChIKeyWDZLNOCKIHYERO-UHFFFAOYSA-N
XLogP2.34
TPSA90.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid?
The IUPAC name of 6-[2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid (CID 71284290) is 6-[2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 6-[2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid is CCc1cc(C(=O)O)c(=O)[nH]c1-c1ccc2c(c1)cc(CN1CC3CC1CN3)n2C.
What is the InChIKey of 6-[2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid?
The InChIKey is WDZLNOCKIHYERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3/c1-3-13-8-19(23(29)30)22(28)25-21(13)14-4-5-20-15(6-14)7-18(26(20)2)12-27-11-16-9-17(27)10-24-16/h4-8,16-17,24H,3,9-12H2,1-2H3,(H,25,28)(H,29,30).
What are the key properties of 6-[2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid?
6-[2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid has a molecular weight of 406.49 g/mol, XLogP of 2.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-1-methylindol-5-yl]-5-ethyl-2-oxo-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 71284290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).