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

C23H30N2O2S — CID 166626793

IUPACN-(1,3-dihydrothieno[3,4-c]furan-4-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
SMILESc1ccc([C@]2(CCNCc3scc4c3COC4)CCOC3(CCCC3)C2)nc1
InChIInChI=1S/C23H30N2O2S/c1-4-10-25-21(5-1)22(9-12-27-23(17-22)6-2-3-7-23)8-11-24-13-20-19-15-26-14-18(19)16-28-20/h1,4-5,10,16,24H,2-3,6-9,11-15,17H2/t22-/m1/s1
InChIKeyNPDJGFAEJDZABQ-JOCHJYFZSA-N
MW398.57 g/mol
LogP4.71
Rot. Bonds6

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

N-(1,3-dihydrothieno[3,4-c]furan-4-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine (PubChem CID 166626793) has the molecular formula C23H30N2O2S and a molecular weight of 398.57 g/mol. Its IUPAC name is N-(1,3-dihydrothieno[3,4-c]furan-4-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine.

Molecular Properties

Compound NameN-(1,3-dihydrothieno[3,4-c]furan-4-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
PubChem CID166626793
Molecular FormulaC23H30N2O2S
Molecular Weight398.57 g/mol
Exact Mass398.20
IUPAC NameN-(1,3-dihydrothieno[3,4-c]furan-4-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
SMILESc1ccc([C@]2(CCNCc3scc4c3COC4)CCOC3(CCCC3)C2)nc1
InChIInChI=1S/C23H30N2O2S/c1-4-10-25-21(5-1)22(9-12-27-23(17-22)6-2-3-7-23)8-11-24-13-20-19-15-26-14-18(19)16-28-20/h1,4-5,10,16,24H,2-3,6-9,11-15,17H2/t22-/m1/s1
InChIKeyNPDJGFAEJDZABQ-JOCHJYFZSA-N
XLogP4.71
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.57
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(9R)-9-pyridin-2-yl-6-oxaspiro[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-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The IUPAC name of N-(1,3-dihydrothieno[3,4-c]furan-4-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine (CID 166626793) is N-(1,3-dihydrothieno[3,4-c]furan-4-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine.
What is the SMILES notation for N-(1,3-dihydrothieno[3,4-c]furan-4-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The canonical SMILES for N-(1,3-dihydrothieno[3,4-c]furan-4-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine is c1ccc([C@]2(CCNCc3scc4c3COC4)CCOC3(CCCC3)C2)nc1.
What is the InChIKey of N-(1,3-dihydrothieno[3,4-c]furan-4-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The InChIKey is NPDJGFAEJDZABQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H30N2O2S/c1-4-10-25-21(5-1)22(9-12-27-23(17-22)6-2-3-7-23)8-11-24-13-20-19-15-26-14-18(19)16-28-20/h1,4-5,10,16,24H,2-3,6-9,11-15,17H2/t22-/m1/s1.
What are the key properties of N-(1,3-dihydrothieno[3,4-c]furan-4-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
N-(1,3-dihydrothieno[3,4-c]furan-4-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine has a molecular weight of 398.57 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydrothieno[3,4-c]furan-4-ylmethyl)-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine is sourced from PubChem (CID 166626793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).