sodium (1S,2R,3S,4R)-3-(1H-pyrrolo[3,2-b]pyridin-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate

C16H16N3NaO4 — CID 154876542

IUPACsodium (1S,2R,3S,4R)-3-(1H-pyrrolo[3,2-b]pyridin-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C([O-])[C@@H]1[C@H](C(=O)NCc2cc3ncccc3[nH]2)[C@H]2CC[C@@H]1O2.[Na+]
InChIInChI=1S/C16H17N3O4.Na/c20-15(13-11-3-4-12(23-11)14(13)16(21)22)18-7-8-6-10-9(19-8)2-1-5-17-10;/h1-2,5-6,11-14,19H,3-4,7H2,(H,18,20)(H,21,22);/q;+1/p-1/t11-,12+,13-,14+;/m1./s1
InChIKeyCSZOFTJADKIACX-YMQLWLSLSA-M
MW337.31 g/mol
LogP-3.27
Rot. Bonds4

About sodium (1S,2R,3S,4R)-3-(1H-pyrrolo[3,2-b]pyridin-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate

sodium (1S,2R,3S,4R)-3-(1H-pyrrolo[3,2-b]pyridin-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 154876542) has the molecular formula C16H16N3NaO4 and a molecular weight of 337.31 g/mol. Its IUPAC name is sodium (1S,2R,3S,4R)-3-(1H-pyrrolo[3,2-b]pyridin-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namesodium (1S,2R,3S,4R)-3-(1H-pyrrolo[3,2-b]pyridin-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID154876542
Molecular FormulaC16H16N3NaO4
Molecular Weight337.31 g/mol
Exact Mass337.10
IUPAC Namesodium (1S,2R,3S,4R)-3-(1H-pyrrolo[3,2-b]pyridin-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C([O-])[C@@H]1[C@H](C(=O)NCc2cc3ncccc3[nH]2)[C@H]2CC[C@@H]1O2.[Na+]
InChIInChI=1S/C16H17N3O4.Na/c20-15(13-11-3-4-12(23-11)14(13)16(21)22)18-7-8-6-10-9(19-8)2-1-5-17-10;/h1-2,5-6,11-14,19H,3-4,7H2,(H,18,20)(H,21,22);/q;+1/p-1/t11-,12+,13-,14+;/m1./s1
InChIKeyCSZOFTJADKIACX-YMQLWLSLSA-M
XLogP-3.27
TPSA107.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 5-3.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze sodium (1S,2R,3S,4R)-3-(1H-pyrrolo[3,2-b]pyridin-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of sodium (1S,2R,3S,4R)-3-(1H-pyrrolo[3,2-b]pyridin-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of sodium (1S,2R,3S,4R)-3-(1H-pyrrolo[3,2-b]pyridin-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate (CID 154876542) is sodium (1S,2R,3S,4R)-3-(1H-pyrrolo[3,2-b]pyridin-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for sodium (1S,2R,3S,4R)-3-(1H-pyrrolo[3,2-b]pyridin-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for sodium (1S,2R,3S,4R)-3-(1H-pyrrolo[3,2-b]pyridin-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate is O=C([O-])[C@@H]1[C@H](C(=O)NCc2cc3ncccc3[nH]2)[C@H]2CC[C@@H]1O2.[Na+].
What is the InChIKey of sodium (1S,2R,3S,4R)-3-(1H-pyrrolo[3,2-b]pyridin-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is CSZOFTJADKIACX-YMQLWLSLSA-M. The full InChI is InChI=1S/C16H17N3O4.Na/c20-15(13-11-3-4-12(23-11)14(13)16(21)22)18-7-8-6-10-9(19-8)2-1-5-17-10;/h1-2,5-6,11-14,19H,3-4,7H2,(H,18,20)(H,21,22);/q;+1/p-1/t11-,12+,13-,14+;/m1./s1.
What are the key properties of sodium (1S,2R,3S,4R)-3-(1H-pyrrolo[3,2-b]pyridin-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate?
sodium (1S,2R,3S,4R)-3-(1H-pyrrolo[3,2-b]pyridin-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 337.31 g/mol, XLogP of -3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (1S,2R,3S,4R)-3-(1H-pyrrolo[3,2-b]pyridin-2-ylmethylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 154876542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).