2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(2-chloro-3-pyridinyl)acetamide

C14H19ClN4O — CID 102682793

IUPAC2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(2-chloro-3-pyridinyl)acetamide
SMILESO=C(CN1C[C@@H]2CCCN[C@@H]2C1)Nc1cccnc1Cl
InChIInChI=1S/C14H19ClN4O/c15-14-11(4-2-6-17-14)18-13(20)9-19-7-10-3-1-5-16-12(10)8-19/h2,4,6,10,12,16H,1,3,5,7-9H2,(H,18,20)/t10-,12+/m0/s1
InChIKeyAPVKUSCXNYVXHU-CMPLNLGQSA-N
MW294.79 g/mol
LogP1.36
Rot. Bonds3

About 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(2-chloro-3-pyridinyl)acetamide

2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(2-chloro-3-pyridinyl)acetamide (PubChem CID 102682793) has the molecular formula C14H19ClN4O and a molecular weight of 294.79 g/mol. Its IUPAC name is 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(2-chloro-3-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(2-chloro-3-pyridinyl)acetamide
PubChem CID102682793
Molecular FormulaC14H19ClN4O
Molecular Weight294.79 g/mol
Exact Mass294.12
IUPAC Name2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(2-chloro-3-pyridinyl)acetamide
SMILESO=C(CN1C[C@@H]2CCCN[C@@H]2C1)Nc1cccnc1Cl
InChIInChI=1S/C14H19ClN4O/c15-14-11(4-2-6-17-14)18-13(20)9-19-7-10-3-1-5-16-12(10)8-19/h2,4,6,10,12,16H,1,3,5,7-9H2,(H,18,20)/t10-,12+/m0/s1
InChIKeyAPVKUSCXNYVXHU-CMPLNLGQSA-N
XLogP1.36
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.79
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(2-chloro-3-pyridinyl)acetamide?
The IUPAC name of 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(2-chloro-3-pyridinyl)acetamide (CID 102682793) is 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(2-chloro-3-pyridinyl)acetamide.
What is the SMILES notation for 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(2-chloro-3-pyridinyl)acetamide?
The canonical SMILES for 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(2-chloro-3-pyridinyl)acetamide is O=C(CN1C[C@@H]2CCCN[C@@H]2C1)Nc1cccnc1Cl.
What is the InChIKey of 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(2-chloro-3-pyridinyl)acetamide?
The InChIKey is APVKUSCXNYVXHU-CMPLNLGQSA-N. The full InChI is InChI=1S/C14H19ClN4O/c15-14-11(4-2-6-17-14)18-13(20)9-19-7-10-3-1-5-16-12(10)8-19/h2,4,6,10,12,16H,1,3,5,7-9H2,(H,18,20)/t10-,12+/m0/s1.
What are the key properties of 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(2-chloro-3-pyridinyl)acetamide?
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(2-chloro-3-pyridinyl)acetamide has a molecular weight of 294.79 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(2-chloro-3-pyridinyl)acetamide is sourced from PubChem (CID 102682793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).