2-[(3aR,7S,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrol-7-yl]-N-(2-pyridin-4-ylethyl)acetamide

C16H23N3O2 — CID 97364774

IUPAC2-[(3aR,7S,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrol-7-yl]-N-(2-pyridin-4-ylethyl)acetamide
SMILESO=C(C[C@@H]1COC[C@H]2CNC[C@H]21)NCCc1ccncc1
InChIInChI=1S/C16H23N3O2/c20-16(19-6-3-12-1-4-17-5-2-12)7-13-10-21-11-14-8-18-9-15(13)14/h1-2,4-5,13-15,18H,3,6-11H2,(H,19,20)/t13-,14-,15+/m1/s1
InChIKeyFUCZBLCQKNSCBT-KFWWJZLASA-N
MW289.38 g/mol
LogP0.61
Rot. Bonds5

About 2-[(3aR,7S,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrol-7-yl]-N-(2-pyridin-4-ylethyl)acetamide

2-[(3aR,7S,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrol-7-yl]-N-(2-pyridin-4-ylethyl)acetamide (PubChem CID 97364774) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-[(3aR,7S,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrol-7-yl]-N-(2-pyridin-4-ylethyl)acetamide.

Molecular Properties

Compound Name2-[(3aR,7S,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrol-7-yl]-N-(2-pyridin-4-ylethyl)acetamide
PubChem CID97364774
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name2-[(3aR,7S,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrol-7-yl]-N-(2-pyridin-4-ylethyl)acetamide
SMILESO=C(C[C@@H]1COC[C@H]2CNC[C@H]21)NCCc1ccncc1
InChIInChI=1S/C16H23N3O2/c20-16(19-6-3-12-1-4-17-5-2-12)7-13-10-21-11-14-8-18-9-15(13)14/h1-2,4-5,13-15,18H,3,6-11H2,(H,19,20)/t13-,14-,15+/m1/s1
InChIKeyFUCZBLCQKNSCBT-KFWWJZLASA-N
XLogP0.61
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7S,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrol-7-yl]-N-(2-pyridin-4-ylethyl)acetamide?
The IUPAC name of 2-[(3aR,7S,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrol-7-yl]-N-(2-pyridin-4-ylethyl)acetamide (CID 97364774) is 2-[(3aR,7S,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrol-7-yl]-N-(2-pyridin-4-ylethyl)acetamide.
What is the SMILES notation for 2-[(3aR,7S,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrol-7-yl]-N-(2-pyridin-4-ylethyl)acetamide?
The canonical SMILES for 2-[(3aR,7S,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrol-7-yl]-N-(2-pyridin-4-ylethyl)acetamide is O=C(C[C@@H]1COC[C@H]2CNC[C@H]21)NCCc1ccncc1.
What is the InChIKey of 2-[(3aR,7S,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrol-7-yl]-N-(2-pyridin-4-ylethyl)acetamide?
The InChIKey is FUCZBLCQKNSCBT-KFWWJZLASA-N. The full InChI is InChI=1S/C16H23N3O2/c20-16(19-6-3-12-1-4-17-5-2-12)7-13-10-21-11-14-8-18-9-15(13)14/h1-2,4-5,13-15,18H,3,6-11H2,(H,19,20)/t13-,14-,15+/m1/s1.
What are the key properties of 2-[(3aR,7S,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrol-7-yl]-N-(2-pyridin-4-ylethyl)acetamide?
2-[(3aR,7S,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrol-7-yl]-N-(2-pyridin-4-ylethyl)acetamide has a molecular weight of 289.38 g/mol, XLogP of 0.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7S,7aS)-1,2,3,3a,4,6,7,7a-octahydropyrano[3,4-c]pyrrol-7-yl]-N-(2-pyridin-4-ylethyl)acetamide is sourced from PubChem (CID 97364774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).