6-methyl-2-[(1R,5S)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxylic acid

C20H22N4O3 — CID 164641307

IUPAC6-methyl-2-[(1R,5S)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(N2C[C@H]3CC[C@@H](C2)N(Cc2ccccn2)C3=O)n1
InChIInChI=1S/C20H22N4O3/c1-13-5-8-17(20(26)27)18(22-13)23-10-14-6-7-16(12-23)24(19(14)25)11-15-4-2-3-9-21-15/h2-5,8-9,14,16H,6-7,10-12H2,1H3,(H,26,27)/t14-,16+/m1/s1
InChIKeyKKQWKJDIXODNHR-ZBFHGGJFSA-N
MW366.42 g/mol
LogP2.11
Rot. Bonds4

About 6-methyl-2-[(1R,5S)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxylic acid

6-methyl-2-[(1R,5S)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxylic acid (PubChem CID 164641307) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 6-methyl-2-[(1R,5S)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-[(1R,5S)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxylic acid
PubChem CID164641307
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name6-methyl-2-[(1R,5S)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(N2C[C@H]3CC[C@@H](C2)N(Cc2ccccn2)C3=O)n1
InChIInChI=1S/C20H22N4O3/c1-13-5-8-17(20(26)27)18(22-13)23-10-14-6-7-16(12-23)24(19(14)25)11-15-4-2-3-9-21-15/h2-5,8-9,14,16H,6-7,10-12H2,1H3,(H,26,27)/t14-,16+/m1/s1
InChIKeyKKQWKJDIXODNHR-ZBFHGGJFSA-N
XLogP2.11
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[(1R,5S)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxylic acid?
The IUPAC name of 6-methyl-2-[(1R,5S)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxylic acid (CID 164641307) is 6-methyl-2-[(1R,5S)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-methyl-2-[(1R,5S)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-methyl-2-[(1R,5S)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxylic acid is Cc1ccc(C(=O)O)c(N2C[C@H]3CC[C@@H](C2)N(Cc2ccccn2)C3=O)n1.
What is the InChIKey of 6-methyl-2-[(1R,5S)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxylic acid?
The InChIKey is KKQWKJDIXODNHR-ZBFHGGJFSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-13-5-8-17(20(26)27)18(22-13)23-10-14-6-7-16(12-23)24(19(14)25)11-15-4-2-3-9-21-15/h2-5,8-9,14,16H,6-7,10-12H2,1H3,(H,26,27)/t14-,16+/m1/s1.
What are the key properties of 6-methyl-2-[(1R,5S)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxylic acid?
6-methyl-2-[(1R,5S)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxylic acid has a molecular weight of 366.42 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[(1R,5S)-7-oxo-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 164641307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).