N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-hydroxypyridine-2-carboxamide

C14H18N2O3 — CID 100910792

IUPACN-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-hydroxypyridine-2-carboxamide
SMILESO=C(N[C@@H]1CCC[C@H]2OCC[C@@H]12)c1ncccc1O
InChIInChI=1S/C14H18N2O3/c17-11-4-2-7-15-13(11)14(18)16-10-3-1-5-12-9(10)6-8-19-12/h2,4,7,9-10,12,17H,1,3,5-6,8H2,(H,16,18)/t9-,10+,12+/m0/s1
InChIKeyWHMSCNYQUIFGIN-HOSYDEDBSA-N
MW262.31 g/mol
LogP1.47
Rot. Bonds2

About N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-hydroxypyridine-2-carboxamide

N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-hydroxypyridine-2-carboxamide (PubChem CID 100910792) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-hydroxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-hydroxypyridine-2-carboxamide
PubChem CID100910792
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC NameN-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-hydroxypyridine-2-carboxamide
SMILESO=C(N[C@@H]1CCC[C@H]2OCC[C@@H]12)c1ncccc1O
InChIInChI=1S/C14H18N2O3/c17-11-4-2-7-15-13(11)14(18)16-10-3-1-5-12-9(10)6-8-19-12/h2,4,7,9-10,12,17H,1,3,5-6,8H2,(H,16,18)/t9-,10+,12+/m0/s1
InChIKeyWHMSCNYQUIFGIN-HOSYDEDBSA-N
XLogP1.47
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-hydroxypyridine-2-carboxamide 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 N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-hydroxypyridine-2-carboxamide?
The IUPAC name of N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-hydroxypyridine-2-carboxamide (CID 100910792) is N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-hydroxypyridine-2-carboxamide.
What is the SMILES notation for N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-hydroxypyridine-2-carboxamide?
The canonical SMILES for N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-hydroxypyridine-2-carboxamide is O=C(N[C@@H]1CCC[C@H]2OCC[C@@H]12)c1ncccc1O.
What is the InChIKey of N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-hydroxypyridine-2-carboxamide?
The InChIKey is WHMSCNYQUIFGIN-HOSYDEDBSA-N. The full InChI is InChI=1S/C14H18N2O3/c17-11-4-2-7-15-13(11)14(18)16-10-3-1-5-12-9(10)6-8-19-12/h2,4,7,9-10,12,17H,1,3,5-6,8H2,(H,16,18)/t9-,10+,12+/m0/s1.
What are the key properties of N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-hydroxypyridine-2-carboxamide?
N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-hydroxypyridine-2-carboxamide has a molecular weight of 262.31 g/mol, XLogP of 1.47, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,4R,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]-3-hydroxypyridine-2-carboxamide is sourced from PubChem (CID 100910792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).