[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[5-(diethylaminomethyl)-2-methylfuran-3-yl]methanone

C20H32N2O3 — CID 56747738

IUPAC[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[5-(diethylaminomethyl)-2-methylfuran-3-yl]methanone
SMILESCCN(CC)Cc1cc(C(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)c(C)o1
InChIInChI=1S/C20H32N2O3/c1-4-21(5-2)14-17-12-18(15(3)25-17)19(23)22-11-10-20(24)9-7-6-8-16(20)13-22/h12,16,24H,4-11,13-14H2,1-3H3/t16-,20-/m0/s1
InChIKeyDOMJLYDDHGYYHI-JXFKEZNVSA-N
MW348.49 g/mol
LogP3.20
Rot. Bonds5

About [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[5-(diethylaminomethyl)-2-methylfuran-3-yl]methanone

[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[5-(diethylaminomethyl)-2-methylfuran-3-yl]methanone (PubChem CID 56747738) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[5-(diethylaminomethyl)-2-methylfuran-3-yl]methanone.

Molecular Properties

Compound Name[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[5-(diethylaminomethyl)-2-methylfuran-3-yl]methanone
PubChem CID56747738
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Name[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[5-(diethylaminomethyl)-2-methylfuran-3-yl]methanone
SMILESCCN(CC)Cc1cc(C(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)c(C)o1
InChIInChI=1S/C20H32N2O3/c1-4-21(5-2)14-17-12-18(15(3)25-17)19(23)22-11-10-20(24)9-7-6-8-16(20)13-22/h12,16,24H,4-11,13-14H2,1-3H3/t16-,20-/m0/s1
InChIKeyDOMJLYDDHGYYHI-JXFKEZNVSA-N
XLogP3.20
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[5-(diethylaminomethyl)-2-methylfuran-3-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[5-(diethylaminomethyl)-2-methylfuran-3-yl]methanone?
The IUPAC name of [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[5-(diethylaminomethyl)-2-methylfuran-3-yl]methanone (CID 56747738) is [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[5-(diethylaminomethyl)-2-methylfuran-3-yl]methanone.
What is the SMILES notation for [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[5-(diethylaminomethyl)-2-methylfuran-3-yl]methanone?
The canonical SMILES for [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[5-(diethylaminomethyl)-2-methylfuran-3-yl]methanone is CCN(CC)Cc1cc(C(=O)N2CC[C@@]3(O)CCCC[C@H]3C2)c(C)o1.
What is the InChIKey of [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[5-(diethylaminomethyl)-2-methylfuran-3-yl]methanone?
The InChIKey is DOMJLYDDHGYYHI-JXFKEZNVSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-4-21(5-2)14-17-12-18(15(3)25-17)19(23)22-11-10-20(24)9-7-6-8-16(20)13-22/h12,16,24H,4-11,13-14H2,1-3H3/t16-,20-/m0/s1.
What are the key properties of [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[5-(diethylaminomethyl)-2-methylfuran-3-yl]methanone?
[(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[5-(diethylaminomethyl)-2-methylfuran-3-yl]methanone has a molecular weight of 348.49 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-[5-(diethylaminomethyl)-2-methylfuran-3-yl]methanone is sourced from PubChem (CID 56747738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).