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

C25H34N2O3 — CID 134303904

IUPACN-[(2,3-dimethoxyphenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
SMILESCOc1cccc(CNCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)c1OC
InChIInChI=1S/C25H34N2O3/c1-28-21-9-7-8-20(23(21)29-2)18-26-16-13-24(22-10-3-6-15-27-22)14-17-30-25(19-24)11-4-5-12-25/h3,6-10,15,26H,4-5,11-14,16-19H2,1-2H3/t24-/m1/s1
InChIKeyUJJWCKYDVLGDMA-XMMPIXPASA-N
MW410.56 g/mol
LogP4.64
Rot. Bonds8

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

N-[(2,3-dimethoxyphenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine (PubChem CID 134303904) has the molecular formula C25H34N2O3 and a molecular weight of 410.56 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
PubChem CID134303904
Molecular FormulaC25H34N2O3
Molecular Weight410.56 g/mol
Exact Mass410.26
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
SMILESCOc1cccc(CNCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)c1OC
InChIInChI=1S/C25H34N2O3/c1-28-21-9-7-8-20(23(21)29-2)18-26-16-13-24(22-10-3-6-15-27-22)14-17-30-25(19-24)11-4-5-12-25/h3,6-10,15,26H,4-5,11-14,16-19H2,1-2H3/t24-/m1/s1
InChIKeyUJJWCKYDVLGDMA-XMMPIXPASA-N
XLogP4.64
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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
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-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 134303897
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
N-(pyrazin-2-ylmethyl)-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine
CID 77476252
N-[[2-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)phenyl]methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
CID 175883441
2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 129158559
N-[(3-methoxythiophen-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine;octadecanoic acid
CID 166671855
2-(methoxymethyl)-N-[2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethyl]-1,3-dihydroinden-2-amine
CID 163995946
N-[(6-fluoro-5-methyl-3-pyridinyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine
CID 77476233
N-[(3-cyclopropyloxyphenyl)methyl]-2-(9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl)ethanamine;hydrochloride
CID 165391126

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine (CID 134303904) is N-[(2,3-dimethoxyphenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine is COc1cccc(CNCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)c1OC.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The InChIKey is UJJWCKYDVLGDMA-XMMPIXPASA-N. The full InChI is InChI=1S/C25H34N2O3/c1-28-21-9-7-8-20(23(21)29-2)18-26-16-13-24(22-10-3-6-15-27-22)14-17-30-25(19-24)11-4-5-12-25/h3,6-10,15,26H,4-5,11-14,16-19H2,1-2H3/t24-/m1/s1.
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
N-[(2,3-dimethoxyphenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine has a molecular weight of 410.56 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine is sourced from PubChem (CID 134303904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).