N-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-ethoxypyridine-3-carboxamide

C16H23N3O3 — CID 133268351

IUPACN-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-ethoxypyridine-3-carboxamide
SMILESCCOc1ncccc1C(=O)N[C@@H]1[C@@H]2CCO[C@@H]2[C@H]1N(C)C
InChIInChI=1S/C16H23N3O3/c1-4-21-16-11(6-5-8-17-16)15(20)18-12-10-7-9-22-14(10)13(12)19(2)3/h5-6,8,10,12-14H,4,7,9H2,1-3H3,(H,18,20)/t10-,12+,13-,14-/m0/s1
InChIKeyOMBBHMJCBYRKMZ-GHYVTOPFSA-N
MW305.38 g/mol
LogP0.93
Rot. Bonds5

About N-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-ethoxypyridine-3-carboxamide

N-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-ethoxypyridine-3-carboxamide (PubChem CID 133268351) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is N-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-ethoxypyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-ethoxypyridine-3-carboxamide
PubChem CID133268351
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC NameN-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-ethoxypyridine-3-carboxamide
SMILESCCOc1ncccc1C(=O)N[C@@H]1[C@@H]2CCO[C@@H]2[C@H]1N(C)C
InChIInChI=1S/C16H23N3O3/c1-4-21-16-11(6-5-8-17-16)15(20)18-12-10-7-9-22-14(10)13(12)19(2)3/h5-6,8,10,12-14H,4,7,9H2,1-3H3,(H,18,20)/t10-,12+,13-,14-/m0/s1
InChIKeyOMBBHMJCBYRKMZ-GHYVTOPFSA-N
XLogP0.93
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-ethoxypyridine-3-carboxamide?
The IUPAC name of N-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-ethoxypyridine-3-carboxamide (CID 133268351) is N-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-ethoxypyridine-3-carboxamide.
What is the SMILES notation for N-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-ethoxypyridine-3-carboxamide?
The canonical SMILES for N-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-ethoxypyridine-3-carboxamide is CCOc1ncccc1C(=O)N[C@@H]1[C@@H]2CCO[C@@H]2[C@H]1N(C)C.
What is the InChIKey of N-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-ethoxypyridine-3-carboxamide?
The InChIKey is OMBBHMJCBYRKMZ-GHYVTOPFSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-4-21-16-11(6-5-8-17-16)15(20)18-12-10-7-9-22-14(10)13(12)19(2)3/h5-6,8,10,12-14H,4,7,9H2,1-3H3,(H,18,20)/t10-,12+,13-,14-/m0/s1.
What are the key properties of N-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-ethoxypyridine-3-carboxamide?
N-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-ethoxypyridine-3-carboxamide has a molecular weight of 305.38 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S,6R,7S)-7-(dimethylamino)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-ethoxypyridine-3-carboxamide is sourced from PubChem (CID 133268351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).