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

C21H28N2O3S — CID 147938873

IUPACN-[(3-methoxythiophen-2-yl)methyl]-2-[(5R,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine
SMILESCOc1ccsc1CNCC[C@@]1(c2ccccn2)CCO[C@@]2(CCOC2)C1
InChIInChI=1S/C21H28N2O3S/c1-24-17-5-13-27-18(17)14-22-10-6-20(19-4-2-3-9-23-19)7-12-26-21(15-20)8-11-25-16-21/h2-5,9,13,22H,6-8,10-12,14-16H2,1H3/t20-,21+/m1/s1
InChIKeyILILGGPBJCSIFA-RTWAWAEBSA-N
MW388.53 g/mol
LogP3.54
Rot. Bonds7

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

N-[(3-methoxythiophen-2-yl)methyl]-2-[(5R,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine (PubChem CID 147938873) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is N-[(3-methoxythiophen-2-yl)methyl]-2-[(5R,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine.

Molecular Properties

Compound NameN-[(3-methoxythiophen-2-yl)methyl]-2-[(5R,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine
PubChem CID147938873
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC NameN-[(3-methoxythiophen-2-yl)methyl]-2-[(5R,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine
SMILESCOc1ccsc1CNCC[C@@]1(c2ccccn2)CCO[C@@]2(CCOC2)C1
InChIInChI=1S/C21H28N2O3S/c1-24-17-5-13-27-18(17)14-22-10-6-20(19-4-2-3-9-23-19)7-12-26-21(15-20)8-11-25-16-21/h2-5,9,13,22H,6-8,10-12,14-16H2,1H3/t20-,21+/m1/s1
InChIKeyILILGGPBJCSIFA-RTWAWAEBSA-N
XLogP3.54
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(5R,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine?
The IUPAC name of N-[(3-methoxythiophen-2-yl)methyl]-2-[(5R,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine (CID 147938873) is N-[(3-methoxythiophen-2-yl)methyl]-2-[(5R,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine.
What is the SMILES notation for N-[(3-methoxythiophen-2-yl)methyl]-2-[(5R,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine?
The canonical SMILES for N-[(3-methoxythiophen-2-yl)methyl]-2-[(5R,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine is COc1ccsc1CNCC[C@@]1(c2ccccn2)CCO[C@@]2(CCOC2)C1.
What is the InChIKey of N-[(3-methoxythiophen-2-yl)methyl]-2-[(5R,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine?
The InChIKey is ILILGGPBJCSIFA-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-24-17-5-13-27-18(17)14-22-10-6-20(19-4-2-3-9-23-19)7-12-26-21(15-20)8-11-25-16-21/h2-5,9,13,22H,6-8,10-12,14-16H2,1H3/t20-,21+/m1/s1.
What are the key properties of N-[(3-methoxythiophen-2-yl)methyl]-2-[(5R,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine?
N-[(3-methoxythiophen-2-yl)methyl]-2-[(5R,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine has a molecular weight of 388.53 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methoxythiophen-2-yl)methyl]-2-[(5R,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine is sourced from PubChem (CID 147938873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).