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

C15H20ClN3O — CID 102683207

IUPAC2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-chlorophenyl)acetamide
SMILESO=C(CN1C[C@@H]2CCCN[C@@H]2C1)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H20ClN3O/c16-12-3-5-13(6-4-12)18-15(20)10-19-8-11-2-1-7-17-14(11)9-19/h3-6,11,14,17H,1-2,7-10H2,(H,18,20)/t11-,14+/m0/s1
InChIKeyXECBLRJKJKZHRJ-SMDDNHRTSA-N
MW293.80 g/mol
LogP1.96
Rot. Bonds3

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

2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-chlorophenyl)acetamide (PubChem CID 102683207) has the molecular formula C15H20ClN3O and a molecular weight of 293.80 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-(4-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-chlorophenyl)acetamide
PubChem CID102683207
Molecular FormulaC15H20ClN3O
Molecular Weight293.80 g/mol
Exact Mass293.13
IUPAC Name2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-chlorophenyl)acetamide
SMILESO=C(CN1C[C@@H]2CCCN[C@@H]2C1)Nc1ccc(Cl)cc1
InChIInChI=1S/C15H20ClN3O/c16-12-3-5-13(6-4-12)18-15(20)10-19-8-11-2-1-7-17-14(11)9-19/h3-6,11,14,17H,1-2,7-10H2,(H,18,20)/t11-,14+/m0/s1
InChIKeyXECBLRJKJKZHRJ-SMDDNHRTSA-N
XLogP1.96
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.80
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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-(4-chlorophenyl)acetamide?
The IUPAC name of 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-chlorophenyl)acetamide (CID 102683207) is 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-chlorophenyl)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-(4-chlorophenyl)acetamide?
The canonical SMILES for 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-chlorophenyl)acetamide is O=C(CN1C[C@@H]2CCCN[C@@H]2C1)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-chlorophenyl)acetamide?
The InChIKey is XECBLRJKJKZHRJ-SMDDNHRTSA-N. The full InChI is InChI=1S/C15H20ClN3O/c16-12-3-5-13(6-4-12)18-15(20)10-19-8-11-2-1-7-17-14(11)9-19/h3-6,11,14,17H,1-2,7-10H2,(H,18,20)/t11-,14+/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-(4-chlorophenyl)acetamide?
2-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]-N-(4-chlorophenyl)acetamide has a molecular weight of 293.80 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 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-(4-chlorophenyl)acetamide is sourced from PubChem (CID 102683207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).