N-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-2-[(9R)-9-(1,2-dihydropyridin-6-yl)-6-oxaspiro[4.5]decan-9-yl]ethanamine

C23H32ClN3O2 — CID 163996100

IUPACN-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-2-[(9R)-9-(1,2-dihydropyridin-6-yl)-6-oxaspiro[4.5]decan-9-yl]ethanamine
SMILESCOc1cc(CNCC[C@@]2(C3=CC=CCN3)CCOC3(CCCC3)C2)cnc1Cl
InChIInChI=1S/C23H32ClN3O2/c1-28-19-14-18(16-27-21(19)24)15-25-12-9-22(20-6-2-5-11-26-20)10-13-29-23(17-22)7-3-4-8-23/h2,5-6,14,16,25-26H,3-4,7-13,15,17H2,1H3/t22-/m1/s1
InChIKeyUEVBEVWUOGBNFL-JOCHJYFZSA-N
MW417.98 g/mol
LogP4.38
Rot. Bonds7

About N-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-2-[(9R)-9-(1,2-dihydropyridin-6-yl)-6-oxaspiro[4.5]decan-9-yl]ethanamine

N-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-2-[(9R)-9-(1,2-dihydropyridin-6-yl)-6-oxaspiro[4.5]decan-9-yl]ethanamine (PubChem CID 163996100) has the molecular formula C23H32ClN3O2 and a molecular weight of 417.98 g/mol. Its IUPAC name is N-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-2-[(9R)-9-(1,2-dihydropyridin-6-yl)-6-oxaspiro[4.5]decan-9-yl]ethanamine.

Molecular Properties

Compound NameN-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-2-[(9R)-9-(1,2-dihydropyridin-6-yl)-6-oxaspiro[4.5]decan-9-yl]ethanamine
PubChem CID163996100
Molecular FormulaC23H32ClN3O2
Molecular Weight417.98 g/mol
Exact Mass417.22
IUPAC NameN-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-2-[(9R)-9-(1,2-dihydropyridin-6-yl)-6-oxaspiro[4.5]decan-9-yl]ethanamine
SMILESCOc1cc(CNCC[C@@]2(C3=CC=CCN3)CCOC3(CCCC3)C2)cnc1Cl
InChIInChI=1S/C23H32ClN3O2/c1-28-19-14-18(16-27-21(19)24)15-25-12-9-22(20-6-2-5-11-26-20)10-13-29-23(17-22)7-3-4-8-23/h2,5-6,14,16,25-26H,3-4,7-13,15,17H2,1H3/t22-/m1/s1
InChIKeyUEVBEVWUOGBNFL-JOCHJYFZSA-N
XLogP4.38
TPSA55.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.98
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-2-[(9R)-9-(1,2-dihydropyridin-6-yl)-6-oxaspiro[4.5]decan-9-yl]ethanamine with MolForge

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Related Compounds

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-(3-cyclobutyl-2-methyl-1,2-dihydropyridin-6-yl)-6-oxaspiro[4.5]decan-9-yl]-N-[[5-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine
CID 134316033
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-bromo-5-fluoro-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine
CID 123264481
N-[(2,3-dimethoxyphenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 134303904
N-[(5-methylsulfinyl-3-pyridinyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 134316281
2-[(9R)-9-(4-fluorophenyl)-6-oxaspiro[4.5]decan-9-yl]-N-[(3-methoxythiophen-2-yl)methyl]ethanamine
CID 129158744
3-chloro-2-methoxy-5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]pyridine
CID 159040015
3-methoxy-2-methyl-5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]pyridine
CID 158041269
N-[(3-fluorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 142746692
N-[(3-methoxy-1-benzothiophen-2-yl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride
CID 174937390
2-(3-methylphenyl)-N-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]ethanamine
CID 77476200

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-2-[(9R)-9-(1,2-dihydropyridin-6-yl)-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The IUPAC name of N-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-2-[(9R)-9-(1,2-dihydropyridin-6-yl)-6-oxaspiro[4.5]decan-9-yl]ethanamine (CID 163996100) is N-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-2-[(9R)-9-(1,2-dihydropyridin-6-yl)-6-oxaspiro[4.5]decan-9-yl]ethanamine.
What is the SMILES notation for N-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-2-[(9R)-9-(1,2-dihydropyridin-6-yl)-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The canonical SMILES for N-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-2-[(9R)-9-(1,2-dihydropyridin-6-yl)-6-oxaspiro[4.5]decan-9-yl]ethanamine is COc1cc(CNCC[C@@]2(C3=CC=CCN3)CCOC3(CCCC3)C2)cnc1Cl.
What is the InChIKey of N-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-2-[(9R)-9-(1,2-dihydropyridin-6-yl)-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The InChIKey is UEVBEVWUOGBNFL-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H32ClN3O2/c1-28-19-14-18(16-27-21(19)24)15-25-12-9-22(20-6-2-5-11-26-20)10-13-29-23(17-22)7-3-4-8-23/h2,5-6,14,16,25-26H,3-4,7-13,15,17H2,1H3/t22-/m1/s1.
What are the key properties of N-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-2-[(9R)-9-(1,2-dihydropyridin-6-yl)-6-oxaspiro[4.5]decan-9-yl]ethanamine?
N-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-2-[(9R)-9-(1,2-dihydropyridin-6-yl)-6-oxaspiro[4.5]decan-9-yl]ethanamine has a molecular weight of 417.98 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-2-[(9R)-9-(1,2-dihydropyridin-6-yl)-6-oxaspiro[4.5]decan-9-yl]ethanamine is sourced from PubChem (CID 163996100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).