1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-iodophenyl)methanone

C14H17IN2O — CID 102680344

IUPAC1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-iodophenyl)methanone
SMILESO=C(c1ccccc1I)N1CC2CCCNC2C1
InChIInChI=1S/C14H17IN2O/c15-12-6-2-1-5-11(12)14(18)17-8-10-4-3-7-16-13(10)9-17/h1-2,5-6,10,13,16H,3-4,7-9H2
InChIKeyDVMIIBMTSTXISH-UHFFFAOYSA-N
MW356.21 g/mol
LogP2.12
Rot. Bonds1

About 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-iodophenyl)methanone

1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-iodophenyl)methanone (PubChem CID 102680344) has the molecular formula C14H17IN2O and a molecular weight of 356.21 g/mol. Its IUPAC name is 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-iodophenyl)methanone.

Molecular Properties

Compound Name1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-iodophenyl)methanone
PubChem CID102680344
Molecular FormulaC14H17IN2O
Molecular Weight356.21 g/mol
Exact Mass356.04
IUPAC Name1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-iodophenyl)methanone
SMILESO=C(c1ccccc1I)N1CC2CCCNC2C1
InChIInChI=1S/C14H17IN2O/c15-12-6-2-1-5-11(12)14(18)17-8-10-4-3-7-16-13(10)9-17/h1-2,5-6,10,13,16H,3-4,7-9H2
InChIKeyDVMIIBMTSTXISH-UHFFFAOYSA-N
XLogP2.12
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.21
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-iodophenyl)methanone?
The IUPAC name of 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-iodophenyl)methanone (CID 102680344) is 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-iodophenyl)methanone.
What is the SMILES notation for 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-iodophenyl)methanone?
The canonical SMILES for 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-iodophenyl)methanone is O=C(c1ccccc1I)N1CC2CCCNC2C1.
What is the InChIKey of 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-iodophenyl)methanone?
The InChIKey is DVMIIBMTSTXISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN2O/c15-12-6-2-1-5-11(12)14(18)17-8-10-4-3-7-16-13(10)9-17/h1-2,5-6,10,13,16H,3-4,7-9H2.
What are the key properties of 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-iodophenyl)methanone?
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-iodophenyl)methanone has a molecular weight of 356.21 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-iodophenyl)methanone is sourced from PubChem (CID 102680344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).