(3aR,6S,7aR)-4-acetyl-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide

C16H21N3O3 — CID 155876280

IUPAC(3aR,6S,7aR)-4-acetyl-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
SMILESCC(=O)N1C[C@@H](C(=O)NCc2cccnc2)C[C@H]2OCC[C@H]21
InChIInChI=1S/C16H21N3O3/c1-11(20)19-10-13(7-15-14(19)4-6-22-15)16(21)18-9-12-3-2-5-17-8-12/h2-3,5,8,13-15H,4,6-7,9-10H2,1H3,(H,18,21)/t13-,14+,15+/m0/s1
InChIKeyAFKMVSJKKUHGQV-RRFJBIMHSA-N
MW303.36 g/mol
LogP0.72
Rot. Bonds3

About (3aR,6S,7aR)-4-acetyl-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide

(3aR,6S,7aR)-4-acetyl-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide (PubChem CID 155876280) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is (3aR,6S,7aR)-4-acetyl-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name(3aR,6S,7aR)-4-acetyl-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
PubChem CID155876280
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name(3aR,6S,7aR)-4-acetyl-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
SMILESCC(=O)N1C[C@@H](C(=O)NCc2cccnc2)C[C@H]2OCC[C@H]21
InChIInChI=1S/C16H21N3O3/c1-11(20)19-10-13(7-15-14(19)4-6-22-15)16(21)18-9-12-3-2-5-17-8-12/h2-3,5,8,13-15H,4,6-7,9-10H2,1H3,(H,18,21)/t13-,14+,15+/m0/s1
InChIKeyAFKMVSJKKUHGQV-RRFJBIMHSA-N
XLogP0.72
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6S,7aR)-4-acetyl-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide with MolForge

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Related Compounds

(3aS,6R,7aS)-N-(furan-2-ylmethyl)-4-(pyridine-3-carbonyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide
CID 124791142
(3aR,6S,7aR)-N-(pyridin-3-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydrofuro[3,2-b]pyridine-6-carboxamide
CID 154776386
(3aR,6S,7aR)-N-(pyridin-3-ylmethyl)-2,3,3a,4,5,6,7,7a-octahydrofuro[3,2-b]pyridine-6-carboxamide;hydrochloride
CID 154776385
(3aS,4S,7aS)-6-propan-2-yl-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 97362902
(3aR,6S,7aR)-N-methyl-4-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide;2,2,2-trifluoroacetic acid
CID 171696944
N-(pyridin-3-ylmethyl)cyclobutanecarboxamide
CID 25236359
N-(pyridin-3-ylmethyl)cyclopentanecarboxamide
CID 595870
(4R,4aR,8aR)-6-ethyl-N-(pyridin-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 134690561
1-N-benzyl-4-N-(pyridin-3-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109147891
[(3aR,6S,7aR)-4-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(1,2-oxazolidin-2-yl)methanone
CID 97380401
(4aR,6S,7aR)-N-(cyclopropylmethyl)-4-(pyridin-3-ylmethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-6-carboxamide
CID 97379441
3-amino-N-(pyridin-3-ylmethyl)cyclopentane-1-carboxamide
CID 66030290

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,7aR)-4-acetyl-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide?
The IUPAC name of (3aR,6S,7aR)-4-acetyl-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide (CID 155876280) is (3aR,6S,7aR)-4-acetyl-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide.
What is the SMILES notation for (3aR,6S,7aR)-4-acetyl-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide?
The canonical SMILES for (3aR,6S,7aR)-4-acetyl-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide is CC(=O)N1C[C@@H](C(=O)NCc2cccnc2)C[C@H]2OCC[C@H]21.
What is the InChIKey of (3aR,6S,7aR)-4-acetyl-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide?
The InChIKey is AFKMVSJKKUHGQV-RRFJBIMHSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-11(20)19-10-13(7-15-14(19)4-6-22-15)16(21)18-9-12-3-2-5-17-8-12/h2-3,5,8,13-15H,4,6-7,9-10H2,1H3,(H,18,21)/t13-,14+,15+/m0/s1.
What are the key properties of (3aR,6S,7aR)-4-acetyl-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide?
(3aR,6S,7aR)-4-acetyl-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide has a molecular weight of 303.36 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,7aR)-4-acetyl-N-(pyridin-3-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine-6-carboxamide is sourced from PubChem (CID 155876280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).