N-[(3-chlorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine

C23H29ClN2O — CID 72712157

IUPACN-[(3-chlorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
SMILESClc1cccc(CNCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)c1
InChIInChI=1S/C23H29ClN2O/c24-20-7-5-6-19(16-20)17-25-14-11-22(21-8-1-4-13-26-21)12-15-27-23(18-22)9-2-3-10-23/h1,4-8,13,16,25H,2-3,9-12,14-15,17-18H2/t22-/m1/s1
InChIKeyWFDROGGCSKQUSJ-JOCHJYFZSA-N
MW384.95 g/mol
LogP5.28
Rot. Bonds6

About N-[(3-chlorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine

N-[(3-chlorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine (PubChem CID 72712157) has the molecular formula C23H29ClN2O and a molecular weight of 384.95 g/mol. Its IUPAC name is N-[(3-chlorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine.

Molecular Properties

Compound NameN-[(3-chlorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
PubChem CID72712157
Molecular FormulaC23H29ClN2O
Molecular Weight384.95 g/mol
Exact Mass384.20
IUPAC NameN-[(3-chlorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
SMILESClc1cccc(CNCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)c1
InChIInChI=1S/C23H29ClN2O/c24-20-7-5-6-19(16-20)17-25-14-11-22(21-8-1-4-13-26-21)12-15-27-23(18-22)9-2-3-10-23/h1,4-8,13,16,25H,2-3,9-12,14-15,17-18H2/t22-/m1/s1
InChIKeyWFDROGGCSKQUSJ-JOCHJYFZSA-N
XLogP5.28
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.95
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(3-chlorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine with MolForge

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Launch Full Analysis

Related Compounds

MOR agonist-1
CID 153027560
(R)-N-((5-Fluoropyridin-3-yl)methyl)-2-(9-(pyridin-2-yl)-6-oxaspiro[4.5]decan-9-yl)ethanamine
CID 72695064
N-(pyrazin-2-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 68314000
N-(pyridin-3-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 68314236
N-(pyridin-2-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 68314457
N-benzyl-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine
CID 72712153
N-[(2-chlorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 72712155
N-(cyclopentylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 72712592
N-benzyl-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 72713191
N-benzyl-2-[(9S)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 72713193
US11124523, Example (+)-24
CID 148156296
US11124523, Example (+)-22
CID 148173955

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The IUPAC name of N-[(3-chlorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine (CID 72712157) is N-[(3-chlorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine.
What is the SMILES notation for N-[(3-chlorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The canonical SMILES for N-[(3-chlorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine is Clc1cccc(CNCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)c1.
What is the InChIKey of N-[(3-chlorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The InChIKey is WFDROGGCSKQUSJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H29ClN2O/c24-20-7-5-6-19(16-20)17-25-14-11-22(21-8-1-4-13-26-21)12-15-27-23(18-22)9-2-3-10-23/h1,4-8,13,16,25H,2-3,9-12,14-15,17-18H2/t22-/m1/s1.
What are the key properties of N-[(3-chlorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
N-[(3-chlorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine has a molecular weight of 384.95 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine is sourced from PubChem (CID 72712157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).