N-[(3,5-dichlorophenyl)methyl]-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine

C22H26Cl2N2O2 — CID 155054307

IUPACN-[(3,5-dichlorophenyl)methyl]-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine
SMILESClc1cc(Cl)cc(CNCC[C@@]2(c3ccccn3)CCO[C@]3(CCOC3)C2)c1
InChIInChI=1S/C22H26Cl2N2O2/c23-18-11-17(12-19(24)13-18)14-25-8-4-21(20-3-1-2-7-26-20)5-10-28-22(15-21)6-9-27-16-22/h1-3,7,11-13,25H,4-6,8-10,14-16H2/t21-,22-/m1/s1
InChIKeyTULZHRNCVQGJOS-FGZHOGPDSA-N
MW421.37 g/mol
LogP4.78
Rot. Bonds6

About N-[(3,5-dichlorophenyl)methyl]-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine

N-[(3,5-dichlorophenyl)methyl]-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine (PubChem CID 155054307) has the molecular formula C22H26Cl2N2O2 and a molecular weight of 421.37 g/mol. Its IUPAC name is N-[(3,5-dichlorophenyl)methyl]-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine.

Molecular Properties

Compound NameN-[(3,5-dichlorophenyl)methyl]-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine
PubChem CID155054307
Molecular FormulaC22H26Cl2N2O2
Molecular Weight421.37 g/mol
Exact Mass420.14
IUPAC NameN-[(3,5-dichlorophenyl)methyl]-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine
SMILESClc1cc(Cl)cc(CNCC[C@@]2(c3ccccn3)CCO[C@]3(CCOC3)C2)c1
InChIInChI=1S/C22H26Cl2N2O2/c23-18-11-17(12-19(24)13-18)14-25-8-4-21(20-3-1-2-7-26-20)5-10-28-22(15-21)6-9-27-16-22/h1-3,7,11-13,25H,4-6,8-10,14-16H2/t21-,22-/m1/s1
InChIKeyTULZHRNCVQGJOS-FGZHOGPDSA-N
XLogP4.78
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.37
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,5-dimethylphenyl)methyl]-2-(9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl)ethanamine
CID 147039309
N-[(3-methylphenyl)methyl]-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine
CID 149018948
2-(4-chlorophenyl)-N-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]ethanamine
CID 77476311
N-[(3-fluorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 142746692
N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine
CID 77476233
N-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine
CID 129106271
2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 129158559
N-[(6-bromo-5-fluoro-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine
CID 123264481
N-[2-(9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl)ethyl]-2,3-dihydro-1H-inden-1-amine
CID 155054118
2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine
CID 129158750
N-[(2,6-difluorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 129158672
N-(pyrazin-2-ylmethyl)-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine
CID 77476252

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichlorophenyl)methyl]-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine?
The IUPAC name of N-[(3,5-dichlorophenyl)methyl]-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine (CID 155054307) is N-[(3,5-dichlorophenyl)methyl]-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine.
What is the SMILES notation for N-[(3,5-dichlorophenyl)methyl]-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine?
The canonical SMILES for N-[(3,5-dichlorophenyl)methyl]-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine is Clc1cc(Cl)cc(CNCC[C@@]2(c3ccccn3)CCO[C@]3(CCOC3)C2)c1.
What is the InChIKey of N-[(3,5-dichlorophenyl)methyl]-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine?
The InChIKey is TULZHRNCVQGJOS-FGZHOGPDSA-N. The full InChI is InChI=1S/C22H26Cl2N2O2/c23-18-11-17(12-19(24)13-18)14-25-8-4-21(20-3-1-2-7-26-20)5-10-28-22(15-21)6-9-27-16-22/h1-3,7,11-13,25H,4-6,8-10,14-16H2/t21-,22-/m1/s1.
What are the key properties of N-[(3,5-dichlorophenyl)methyl]-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine?
N-[(3,5-dichlorophenyl)methyl]-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine has a molecular weight of 421.37 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichlorophenyl)methyl]-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine is sourced from PubChem (CID 155054307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).