N-[(4,5-dimethylfuran-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine

C23H32N2O2 — CID 72712801

IUPACN-[(4,5-dimethylfuran-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
SMILESCc1cc(CNCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)oc1C
InChIInChI=1S/C23H32N2O2/c1-18-15-20(27-19(18)2)16-24-13-10-22(21-7-3-6-12-25-21)11-14-26-23(17-22)8-4-5-9-23/h3,6-7,12,15,24H,4-5,8-11,13-14,16-17H2,1-2H3/t22-/m1/s1
InChIKeyBKHDQINKYHBACN-JOCHJYFZSA-N
MW368.52 g/mol
LogP4.83
Rot. Bonds6

About N-[(4,5-dimethylfuran-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine

N-[(4,5-dimethylfuran-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine (PubChem CID 72712801) has the molecular formula C23H32N2O2 and a molecular weight of 368.52 g/mol. Its IUPAC name is N-[(4,5-dimethylfuran-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine.

Molecular Properties

Compound NameN-[(4,5-dimethylfuran-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
PubChem CID72712801
Molecular FormulaC23H32N2O2
Molecular Weight368.52 g/mol
Exact Mass368.25
IUPAC NameN-[(4,5-dimethylfuran-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine
SMILESCc1cc(CNCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)oc1C
InChIInChI=1S/C23H32N2O2/c1-18-15-20(27-19(18)2)16-24-13-10-22(21-7-3-6-12-25-21)11-14-26-23(17-22)8-4-5-9-23/h3,6-7,12,15,24H,4-5,8-11,13-14,16-17H2,1-2H3/t22-/m1/s1
InChIKeyBKHDQINKYHBACN-JOCHJYFZSA-N
XLogP4.83
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4,5-dimethylfuran-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The IUPAC name of N-[(4,5-dimethylfuran-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine (CID 72712801) is N-[(4,5-dimethylfuran-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine.
What is the SMILES notation for N-[(4,5-dimethylfuran-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The canonical SMILES for N-[(4,5-dimethylfuran-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine is Cc1cc(CNCC[C@@]2(c3ccccn3)CCOC3(CCCC3)C2)oc1C.
What is the InChIKey of N-[(4,5-dimethylfuran-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
The InChIKey is BKHDQINKYHBACN-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H32N2O2/c1-18-15-20(27-19(18)2)16-24-13-10-22(21-7-3-6-12-25-21)11-14-26-23(17-22)8-4-5-9-23/h3,6-7,12,15,24H,4-5,8-11,13-14,16-17H2,1-2H3/t22-/m1/s1.
What are the key properties of N-[(4,5-dimethylfuran-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine?
N-[(4,5-dimethylfuran-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine has a molecular weight of 368.52 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dimethylfuran-2-yl)methyl]-2-[(9R)-9-pyridin-2-yl-6-oxaspiro[4.5]decan-9-yl]ethanamine is sourced from PubChem (CID 72712801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).