N-[(3-methoxythiophen-2-yl)methyl]-2-[(8R)-8-pyridin-2-yl-6-oxaspiro[4.5]decan-8-yl]ethanamine

C22H30N2O2S — CID 155532072

IUPACN-[(3-methoxythiophen-2-yl)methyl]-2-[(8R)-8-pyridin-2-yl-6-oxaspiro[4.5]decan-8-yl]ethanamine
SMILESCOc1ccsc1CNCC[C@@]1(c2ccccn2)CCC2(CCCC2)OC1
InChIInChI=1S/C22H30N2O2S/c1-25-18-7-15-27-19(18)16-23-14-12-21(20-6-2-5-13-24-20)10-11-22(26-17-21)8-3-4-9-22/h2,5-7,13,15,23H,3-4,8-12,14,16-17H2,1H3/t21-/m0/s1
InChIKeyPBLQWRMJOGDCCW-NRFANRHFSA-N
MW386.56 g/mol
LogP4.69
Rot. Bonds7

About N-[(3-methoxythiophen-2-yl)methyl]-2-[(8R)-8-pyridin-2-yl-6-oxaspiro[4.5]decan-8-yl]ethanamine

N-[(3-methoxythiophen-2-yl)methyl]-2-[(8R)-8-pyridin-2-yl-6-oxaspiro[4.5]decan-8-yl]ethanamine (PubChem CID 155532072) has the molecular formula C22H30N2O2S and a molecular weight of 386.56 g/mol. Its IUPAC name is N-[(3-methoxythiophen-2-yl)methyl]-2-[(8R)-8-pyridin-2-yl-6-oxaspiro[4.5]decan-8-yl]ethanamine.

Molecular Properties

Compound NameN-[(3-methoxythiophen-2-yl)methyl]-2-[(8R)-8-pyridin-2-yl-6-oxaspiro[4.5]decan-8-yl]ethanamine
PubChem CID155532072
Molecular FormulaC22H30N2O2S
Molecular Weight386.56 g/mol
Exact Mass386.20
IUPAC NameN-[(3-methoxythiophen-2-yl)methyl]-2-[(8R)-8-pyridin-2-yl-6-oxaspiro[4.5]decan-8-yl]ethanamine
SMILESCOc1ccsc1CNCC[C@@]1(c2ccccn2)CCC2(CCCC2)OC1
InChIInChI=1S/C22H30N2O2S/c1-25-18-7-15-27-19(18)16-23-14-12-21(20-6-2-5-13-24-20)10-11-22(26-17-21)8-3-4-9-22/h2,5-7,13,15,23H,3-4,8-12,14,16-17H2,1H3/t21-/m0/s1
InChIKeyPBLQWRMJOGDCCW-NRFANRHFSA-N
XLogP4.69
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 54.69
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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Frequently Asked Questions

What is the IUPAC name of N-[(3-methoxythiophen-2-yl)methyl]-2-[(8R)-8-pyridin-2-yl-6-oxaspiro[4.5]decan-8-yl]ethanamine?
The IUPAC name of N-[(3-methoxythiophen-2-yl)methyl]-2-[(8R)-8-pyridin-2-yl-6-oxaspiro[4.5]decan-8-yl]ethanamine (CID 155532072) is N-[(3-methoxythiophen-2-yl)methyl]-2-[(8R)-8-pyridin-2-yl-6-oxaspiro[4.5]decan-8-yl]ethanamine.
What is the SMILES notation for N-[(3-methoxythiophen-2-yl)methyl]-2-[(8R)-8-pyridin-2-yl-6-oxaspiro[4.5]decan-8-yl]ethanamine?
The canonical SMILES for N-[(3-methoxythiophen-2-yl)methyl]-2-[(8R)-8-pyridin-2-yl-6-oxaspiro[4.5]decan-8-yl]ethanamine is COc1ccsc1CNCC[C@@]1(c2ccccn2)CCC2(CCCC2)OC1.
What is the InChIKey of N-[(3-methoxythiophen-2-yl)methyl]-2-[(8R)-8-pyridin-2-yl-6-oxaspiro[4.5]decan-8-yl]ethanamine?
The InChIKey is PBLQWRMJOGDCCW-NRFANRHFSA-N. The full InChI is InChI=1S/C22H30N2O2S/c1-25-18-7-15-27-19(18)16-23-14-12-21(20-6-2-5-13-24-20)10-11-22(26-17-21)8-3-4-9-22/h2,5-7,13,15,23H,3-4,8-12,14,16-17H2,1H3/t21-/m0/s1.
What are the key properties of N-[(3-methoxythiophen-2-yl)methyl]-2-[(8R)-8-pyridin-2-yl-6-oxaspiro[4.5]decan-8-yl]ethanamine?
N-[(3-methoxythiophen-2-yl)methyl]-2-[(8R)-8-pyridin-2-yl-6-oxaspiro[4.5]decan-8-yl]ethanamine has a molecular weight of 386.56 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxythiophen-2-yl)methyl]-2-[(8R)-8-pyridin-2-yl-6-oxaspiro[4.5]decan-8-yl]ethanamine is sourced from PubChem (CID 155532072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).