2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-amino-5-methoxyphenyl)methanone

C16H22N2O2 — CID 65321801

IUPAC2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-amino-5-methoxyphenyl)methanone
SMILESCOc1ccc(N)c(C(=O)N2CCCC3CCCC32)c1
InChIInChI=1S/C16H22N2O2/c1-20-12-7-8-14(17)13(10-12)16(19)18-9-3-5-11-4-2-6-15(11)18/h7-8,10-11,15H,2-6,9,17H2,1H3
InChIKeyCDWMJMLCEFGSGV-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.68
Rot. Bonds2

About 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-amino-5-methoxyphenyl)methanone

2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-amino-5-methoxyphenyl)methanone (PubChem CID 65321801) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-amino-5-methoxyphenyl)methanone.

Molecular Properties

Compound Name2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-amino-5-methoxyphenyl)methanone
PubChem CID65321801
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-amino-5-methoxyphenyl)methanone
SMILESCOc1ccc(N)c(C(=O)N2CCCC3CCCC32)c1
InChIInChI=1S/C16H22N2O2/c1-20-12-7-8-14(17)13(10-12)16(19)18-9-3-5-11-4-2-6-15(11)18/h7-8,10-11,15H,2-6,9,17H2,1H3
InChIKeyCDWMJMLCEFGSGV-UHFFFAOYSA-N
XLogP2.68
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-amino-5-methoxyphenyl)methanone?
The IUPAC name of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-amino-5-methoxyphenyl)methanone (CID 65321801) is 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-amino-5-methoxyphenyl)methanone.
What is the SMILES notation for 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-amino-5-methoxyphenyl)methanone?
The canonical SMILES for 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-amino-5-methoxyphenyl)methanone is COc1ccc(N)c(C(=O)N2CCCC3CCCC32)c1.
What is the InChIKey of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-amino-5-methoxyphenyl)methanone?
The InChIKey is CDWMJMLCEFGSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-20-12-7-8-14(17)13(10-12)16(19)18-9-3-5-11-4-2-6-15(11)18/h7-8,10-11,15H,2-6,9,17H2,1H3.
What are the key properties of 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-amino-5-methoxyphenyl)methanone?
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-amino-5-methoxyphenyl)methanone has a molecular weight of 274.36 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(2-amino-5-methoxyphenyl)methanone is sourced from PubChem (CID 65321801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).