(5-methylfuran-2-yl)-[6-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C23H30N2O3 — CID 59640618

IUPAC(5-methylfuran-2-yl)-[6-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCc1ccc(C(=O)N2CCc3cc(OCCCN4CCCCC4)ccc3C2)o1
InChIInChI=1S/C23H30N2O3/c1-18-6-9-22(28-18)23(26)25-14-10-19-16-21(8-7-20(19)17-25)27-15-5-13-24-11-3-2-4-12-24/h6-9,16H,2-5,10-15,17H2,1H3
InChIKeyXAZOZJPVBPYPHW-UHFFFAOYSA-N
MW382.50 g/mol
LogP4.04
Rot. Bonds6

About (5-methylfuran-2-yl)-[6-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone

(5-methylfuran-2-yl)-[6-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 59640618) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is (5-methylfuran-2-yl)-[6-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(5-methylfuran-2-yl)-[6-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID59640618
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name(5-methylfuran-2-yl)-[6-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCc1ccc(C(=O)N2CCc3cc(OCCCN4CCCCC4)ccc3C2)o1
InChIInChI=1S/C23H30N2O3/c1-18-6-9-22(28-18)23(26)25-14-10-19-16-21(8-7-20(19)17-25)27-15-5-13-24-11-3-2-4-12-24/h6-9,16H,2-5,10-15,17H2,1H3
InChIKeyXAZOZJPVBPYPHW-UHFFFAOYSA-N
XLogP4.04
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-methylfuran-2-yl)-[4-(3-naphthalen-2-yloxypropyl)piperazin-1-yl]methanone
CID 86885930
tert-butyl 7-(4-piperidin-1-ylbutoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59640456
(7-methylsulfonyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-[4-(3-piperidin-1-ylpropoxy)phenyl]methanone;hydrochloride
CID 68963945
[4-(3-piperidin-1-ylpropoxy)phenyl]-(5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepin-7-yl)methanone
CID 10048663
1-[4-(3,4-dimethylphenoxy)butyl]azepane
CID 2194954
[7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-[(2S)-pyrrolidin-2-yl]methanone;dihydrochloride
CID 10344137
N-(3,4-dichlorophenyl)-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
CID 11754733
3-benzyl-7-(3-piperidin-1-ylpropoxy)-1,2,4,5-tetrahydro-3-benzazepine
CID 10429768
2-methylsulfanyl-7-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinoline
CID 142171872
ethane;7-(3-piperidin-1-ylpropoxy)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline
CID 142171690
(6-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 118791862
N-(furan-2-ylmethyl)-2,4-dihydroxy-N-methyl-5-[5-(3-piperidin-1-ylpropoxy)-1,3-dihydroisoindole-2-carbonyl]benzamide
CID 59614130

Frequently Asked Questions

What is the IUPAC name of (5-methylfuran-2-yl)-[6-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (5-methylfuran-2-yl)-[6-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 59640618) is (5-methylfuran-2-yl)-[6-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (5-methylfuran-2-yl)-[6-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (5-methylfuran-2-yl)-[6-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is Cc1ccc(C(=O)N2CCc3cc(OCCCN4CCCCC4)ccc3C2)o1.
What is the InChIKey of (5-methylfuran-2-yl)-[6-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is XAZOZJPVBPYPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-18-6-9-22(28-18)23(26)25-14-10-19-16-21(8-7-20(19)17-25)27-15-5-13-24-11-3-2-4-12-24/h6-9,16H,2-5,10-15,17H2,1H3.
What are the key properties of (5-methylfuran-2-yl)-[6-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(5-methylfuran-2-yl)-[6-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 382.50 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylfuran-2-yl)-[6-(3-piperidin-1-ylpropoxy)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 59640618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).