1-(1-phenylpiperidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

C18H27N3 — CID 106820718

IUPAC1-(1-phenylpiperidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESc1ccc(N2CCC(N3CCCC4CNCC43)CC2)cc1
InChIInChI=1S/C18H27N3/c1-2-6-16(7-3-1)20-11-8-17(9-12-20)21-10-4-5-15-13-19-14-18(15)21/h1-3,6-7,15,17-19H,4-5,8-14H2
InChIKeyZUNWCZQPEOIKOX-UHFFFAOYSA-N
MW285.43 g/mol
LogP2.34
Rot. Bonds2

About 1-(1-phenylpiperidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine

1-(1-phenylpiperidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 106820718) has the molecular formula C18H27N3 and a molecular weight of 285.43 g/mol. Its IUPAC name is 1-(1-phenylpiperidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name1-(1-phenylpiperidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID106820718
Molecular FormulaC18H27N3
Molecular Weight285.43 g/mol
Exact Mass285.22
IUPAC Name1-(1-phenylpiperidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESc1ccc(N2CCC(N3CCCC4CNCC43)CC2)cc1
InChIInChI=1S/C18H27N3/c1-2-6-16(7-3-1)20-11-8-17(9-12-20)21-10-4-5-15-13-19-14-18(15)21/h1-3,6-7,15,17-19H,4-5,8-14H2
InChIKeyZUNWCZQPEOIKOX-UHFFFAOYSA-N
XLogP2.34
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-(1-phenylpiperidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylpiperidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 1-(1-phenylpiperidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 106820718) is 1-(1-phenylpiperidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 1-(1-phenylpiperidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 1-(1-phenylpiperidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is c1ccc(N2CCC(N3CCCC4CNCC43)CC2)cc1.
What is the InChIKey of 1-(1-phenylpiperidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is ZUNWCZQPEOIKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3/c1-2-6-16(7-3-1)20-11-8-17(9-12-20)21-10-4-5-15-13-19-14-18(15)21/h1-3,6-7,15,17-19H,4-5,8-14H2.
What are the key properties of 1-(1-phenylpiperidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
1-(1-phenylpiperidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 285.43 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylpiperidin-4-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 106820718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).