N-(1,3-dihydrothieno[3,4-c]furan-4-ylmethyl)-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine

C22H28N2O3S — CID 147881866

IUPACN-(1,3-dihydrothieno[3,4-c]furan-4-ylmethyl)-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine
SMILESc1ccc([C@]2(CCNCc3scc4c3COC4)CCO[C@]3(CCOC3)C2)nc1
InChIInChI=1S/C22H28N2O3S/c1-2-7-24-20(3-1)21(5-10-27-22(15-21)6-9-25-16-22)4-8-23-11-19-18-13-26-12-17(18)14-28-19/h1-3,7,14,23H,4-6,8-13,15-16H2/t21-,22-/m1/s1
InChIKeyIAOYZHHVWNDKPQ-FGZHOGPDSA-N
MW400.54 g/mol
LogP3.56
Rot. Bonds6

About N-(1,3-dihydrothieno[3,4-c]furan-4-ylmethyl)-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine

N-(1,3-dihydrothieno[3,4-c]furan-4-ylmethyl)-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine (PubChem CID 147881866) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is N-(1,3-dihydrothieno[3,4-c]furan-4-ylmethyl)-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine.

Molecular Properties

Compound NameN-(1,3-dihydrothieno[3,4-c]furan-4-ylmethyl)-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine
PubChem CID147881866
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC NameN-(1,3-dihydrothieno[3,4-c]furan-4-ylmethyl)-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine
SMILESc1ccc([C@]2(CCNCc3scc4c3COC4)CCO[C@]3(CCOC3)C2)nc1
InChIInChI=1S/C22H28N2O3S/c1-2-7-24-20(3-1)21(5-10-27-22(15-21)6-9-25-16-22)4-8-23-11-19-18-13-26-12-17(18)14-28-19/h1-3,7,14,23H,4-6,8-13,15-16H2/t21-,22-/m1/s1
InChIKeyIAOYZHHVWNDKPQ-FGZHOGPDSA-N
XLogP3.56
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-(1,3-dihydrothieno[3,4-c]furan-4-ylmethyl)-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydrothieno[3,4-c]furan-4-ylmethyl)-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine?
The IUPAC name of N-(1,3-dihydrothieno[3,4-c]furan-4-ylmethyl)-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine (CID 147881866) is N-(1,3-dihydrothieno[3,4-c]furan-4-ylmethyl)-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine.
What is the SMILES notation for N-(1,3-dihydrothieno[3,4-c]furan-4-ylmethyl)-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine?
The canonical SMILES for N-(1,3-dihydrothieno[3,4-c]furan-4-ylmethyl)-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine is c1ccc([C@]2(CCNCc3scc4c3COC4)CCO[C@]3(CCOC3)C2)nc1.
What is the InChIKey of N-(1,3-dihydrothieno[3,4-c]furan-4-ylmethyl)-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine?
The InChIKey is IAOYZHHVWNDKPQ-FGZHOGPDSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-2-7-24-20(3-1)21(5-10-27-22(15-21)6-9-25-16-22)4-8-23-11-19-18-13-26-12-17(18)14-28-19/h1-3,7,14,23H,4-6,8-13,15-16H2/t21-,22-/m1/s1.
What are the key properties of N-(1,3-dihydrothieno[3,4-c]furan-4-ylmethyl)-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine?
N-(1,3-dihydrothieno[3,4-c]furan-4-ylmethyl)-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine has a molecular weight of 400.54 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydrothieno[3,4-c]furan-4-ylmethyl)-2-[(5S,9R)-9-pyridin-2-yl-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine is sourced from PubChem (CID 147881866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).