N-benzyl-2-[(9S)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine

C23H30N2O — CID 72713193

IUPACN-benzyl-2-[(9S)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
SMILESc1ccc(CNCC[C@]2(c3ccccn3)CCOC3(CCCC3)C2)cc1
InChIInChI=1S/C23H30N2O/c1-2-8-20(9-3-1)18-24-16-13-22(21-10-4-7-15-25-21)14-17-26-23(19-22)11-5-6-12-23/h1-4,7-10,15,24H,5-6,11-14,16-19H2/t22-/m0/s1
InChIKeyXESNQMLFTITTNJ-QFIPXVFZSA-N
MW350.51 g/mol
LogP4.62
Rot. Bonds6

About N-benzyl-2-[(9S)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine

N-benzyl-2-[(9S)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine (PubChem CID 72713193) has the molecular formula C23H30N2O and a molecular weight of 350.51 g/mol. Its IUPAC name is N-benzyl-2-[(9S)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine.

Molecular Properties

Compound NameN-benzyl-2-[(9S)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
PubChem CID72713193
Molecular FormulaC23H30N2O
Molecular Weight350.51 g/mol
Exact Mass350.24
IUPAC NameN-benzyl-2-[(9S)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
SMILESc1ccc(CNCC[C@]2(c3ccccn3)CCOC3(CCCC3)C2)cc1
InChIInChI=1S/C23H30N2O/c1-2-8-20(9-3-1)18-24-16-13-22(21-10-4-7-15-25-21)14-17-26-23(19-22)11-5-6-12-23/h1-4,7-10,15,24H,5-6,11-14,16-19H2/t22-/m0/s1
InChIKeyXESNQMLFTITTNJ-QFIPXVFZSA-N
XLogP4.62
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.51
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(9S)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The IUPAC name of N-benzyl-2-[(9S)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine (CID 72713193) is N-benzyl-2-[(9S)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine.
What is the SMILES notation for N-benzyl-2-[(9S)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The canonical SMILES for N-benzyl-2-[(9S)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine is c1ccc(CNCC[C@]2(c3ccccn3)CCOC3(CCCC3)C2)cc1.
What is the InChIKey of N-benzyl-2-[(9S)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The InChIKey is XESNQMLFTITTNJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H30N2O/c1-2-8-20(9-3-1)18-24-16-13-22(21-10-4-7-15-25-21)14-17-26-23(19-22)11-5-6-12-23/h1-4,7-10,15,24H,5-6,11-14,16-19H2/t22-/m0/s1.
What are the key properties of N-benzyl-2-[(9S)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
N-benzyl-2-[(9S)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine has a molecular weight of 350.51 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(9S)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine is sourced from PubChem (CID 72713193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).