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

C23H30ClN3O2 — CID 129106271

IUPACN-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine
SMILESCOc1cc(CNCCC2(c3ccccn3)CCOC3(CCCC3)C2)cnc1Cl
InChIInChI=1S/C23H30ClN3O2/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/h2,5-6,11,14,16,25H,3-4,7-10,12-13,15,17H2,1H3
InChIKeyGADLXNKEJIXSPR-UHFFFAOYSA-N
MW415.97 g/mol
LogP4.68
Rot. Bonds7

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

N-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine (PubChem CID 129106271) has the molecular formula C23H30ClN3O2 and a molecular weight of 415.97 g/mol. Its IUPAC name is N-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine.

Molecular Properties

Compound NameN-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine
PubChem CID129106271
Molecular FormulaC23H30ClN3O2
Molecular Weight415.97 g/mol
Exact Mass415.20
IUPAC NameN-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine
SMILESCOc1cc(CNCCC2(c3ccccn3)CCOC3(CCCC3)C2)cnc1Cl
InChIInChI=1S/C23H30ClN3O2/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/h2,5-6,11,14,16,25H,3-4,7-10,12-13,15,17H2,1H3
InChIKeyGADLXNKEJIXSPR-UHFFFAOYSA-N
XLogP4.68
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.97
LogP ≤ 54.68
H-Bond Donors ≤ 51
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'}

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Launch Full Analysis

Related Compounds

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
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
3-chloro-2-methoxy-5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]pyridine
CID 159040015
N-[(3-fluorophenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 142746692
2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]ethanamine
CID 129158750
acetic acid;N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 166671799
carbonic acid;N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 166671824
3-methoxy-2-methyl-5-[4-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)butyl]pyridine
CID 158041269
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-(4-chlorophenyl)-N-[2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethyl]ethanamine
CID 77476311

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine?
The IUPAC name of N-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine (CID 129106271) is N-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine.
What is the SMILES notation for N-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine?
The canonical SMILES for N-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine is COc1cc(CNCCC2(c3ccccn3)CCOC3(CCCC3)C2)cnc1Cl.
What is the InChIKey of N-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine?
The InChIKey is GADLXNKEJIXSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O2/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/h2,5-6,11,14,16,25H,3-4,7-10,12-13,15,17H2,1H3.
What are the key properties of N-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine?
N-[(6-chloro-5-methoxy-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine has a molecular weight of 415.97 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 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-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine is sourced from PubChem (CID 129106271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).