2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-6-phenylpyridine-3-carboxylic acid

C20H23N3O3 — CID 135114621

IUPAC2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-6-phenylpyridine-3-carboxylic acid
SMILESCN1C[C@H]2COC[C@@H]1CN(c1nc(-c3ccccc3)ccc1C(=O)O)C2
InChIInChI=1S/C20H23N3O3/c1-22-9-14-10-23(11-16(22)13-26-12-14)19-17(20(24)25)7-8-18(21-19)15-5-3-2-4-6-15/h2-8,14,16H,9-13H2,1H3,(H,24,25)/t14-,16+/m1/s1
InChIKeyWTXLIIHSNYHMQR-ZBFHGGJFSA-N
MW353.42 g/mol
LogP2.21
Rot. Bonds3

About 2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-6-phenylpyridine-3-carboxylic acid

2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-6-phenylpyridine-3-carboxylic acid (PubChem CID 135114621) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-6-phenylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-6-phenylpyridine-3-carboxylic acid
PubChem CID135114621
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-6-phenylpyridine-3-carboxylic acid
SMILESCN1C[C@H]2COC[C@@H]1CN(c1nc(-c3ccccc3)ccc1C(=O)O)C2
InChIInChI=1S/C20H23N3O3/c1-22-9-14-10-23(11-16(22)13-26-12-14)19-17(20(24)25)7-8-18(21-19)15-5-3-2-4-6-15/h2-8,14,16H,9-13H2,1H3,(H,24,25)/t14-,16+/m1/s1
InChIKeyWTXLIIHSNYHMQR-ZBFHGGJFSA-N
XLogP2.21
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-6-phenylpyridine-3-carboxylic acid with MolForge

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Related Compounds

2-[(3R,4R)-3-cyclopropyl-3-hydroxy-4-methylpyrrolidin-1-yl]-6-phenylpyridine-3-carboxylic acid
CID 70746184
4-methyl-2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]quinoline-3-carbonitrile
CID 155913465
(1S,5R)-9-methyl-7-(2-methylquinolin-4-yl)-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 155916368
2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-6-phenylpyridine-3-carboxylic acid
CID 155494186
(1S,5R)-7-[6-(2-methoxyphenyl)pyridazin-3-yl]-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 135098142
2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]pyrimidin-4-amine
CID 135116061
(2-ethylphenyl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 166624500
(2-methoxyquinolin-4-yl)-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135105873
(1S,5R)-7-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 165425162
6-(5-methylthiophen-2-yl)-2-(2-phenylmorpholin-4-yl)pyridine-3-carboxylic acid
CID 134714748
(1S,5R)-9-methyl-7-[4-(trifluoromethyl)-2-pyridinyl]-3-oxa-7,9-diazabicyclo[3.3.2]decane
CID 135094804
[3-(4-hydroxyphenyl)phenyl]-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]methanone
CID 135099395

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-6-phenylpyridine-3-carboxylic acid?
The IUPAC name of 2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-6-phenylpyridine-3-carboxylic acid (CID 135114621) is 2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-6-phenylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-6-phenylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-6-phenylpyridine-3-carboxylic acid is CN1C[C@H]2COC[C@@H]1CN(c1nc(-c3ccccc3)ccc1C(=O)O)C2.
What is the InChIKey of 2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-6-phenylpyridine-3-carboxylic acid?
The InChIKey is WTXLIIHSNYHMQR-ZBFHGGJFSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-22-9-14-10-23(11-16(22)13-26-12-14)19-17(20(24)25)7-8-18(21-19)15-5-3-2-4-6-15/h2-8,14,16H,9-13H2,1H3,(H,24,25)/t14-,16+/m1/s1.
What are the key properties of 2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-6-phenylpyridine-3-carboxylic acid?
2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-6-phenylpyridine-3-carboxylic acid has a molecular weight of 353.42 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-9-methyl-3-oxa-7,9-diazabicyclo[3.3.2]decan-7-yl]-6-phenylpyridine-3-carboxylic acid is sourced from PubChem (CID 135114621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).