8-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-1,4-dioxa-8-azaspiro[4.5]decane

C27H36N2O4 — CID 11597632

IUPAC8-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCOc1ccc(C2CN(C)Cc3cc(OCCCN4CCC5(CC4)OCCO5)ccc32)cc1
InChIInChI=1S/C27H36N2O4/c1-28-19-22-18-24(8-9-25(22)26(20-28)21-4-6-23(30-2)7-5-21)31-15-3-12-29-13-10-27(11-14-29)32-16-17-33-27/h4-9,18,26H,3,10-17,19-20H2,1-2H3
InChIKeyLOKFTONUMYGXOU-UHFFFAOYSA-N
MW452.60 g/mol
LogP3.88
Rot. Bonds7

About 8-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-1,4-dioxa-8-azaspiro[4.5]decane

8-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-1,4-dioxa-8-azaspiro[4.5]decane (PubChem CID 11597632) has the molecular formula C27H36N2O4 and a molecular weight of 452.60 g/mol. Its IUPAC name is 8-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-1,4-dioxa-8-azaspiro[4.5]decane.

Molecular Properties

Compound Name8-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-1,4-dioxa-8-azaspiro[4.5]decane
PubChem CID11597632
Molecular FormulaC27H36N2O4
Molecular Weight452.60 g/mol
Exact Mass452.27
IUPAC Name8-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-1,4-dioxa-8-azaspiro[4.5]decane
SMILESCOc1ccc(C2CN(C)Cc3cc(OCCCN4CCC5(CC4)OCCO5)ccc32)cc1
InChIInChI=1S/C27H36N2O4/c1-28-19-22-18-24(8-9-25(22)26(20-28)21-4-6-23(30-2)7-5-21)31-15-3-12-29-13-10-27(11-14-29)32-16-17-33-27/h4-9,18,26H,3,10-17,19-20H2,1-2H3
InChIKeyLOKFTONUMYGXOU-UHFFFAOYSA-N
XLogP3.88
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.60
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 8-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-1,4-dioxa-8-azaspiro[4.5]decane?
The IUPAC name of 8-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-1,4-dioxa-8-azaspiro[4.5]decane (CID 11597632) is 8-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-1,4-dioxa-8-azaspiro[4.5]decane.
What is the SMILES notation for 8-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-1,4-dioxa-8-azaspiro[4.5]decane?
The canonical SMILES for 8-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-1,4-dioxa-8-azaspiro[4.5]decane is COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC5(CC4)OCCO5)ccc32)cc1.
What is the InChIKey of 8-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-1,4-dioxa-8-azaspiro[4.5]decane?
The InChIKey is LOKFTONUMYGXOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O4/c1-28-19-22-18-24(8-9-25(22)26(20-28)21-4-6-23(30-2)7-5-21)31-15-3-12-29-13-10-27(11-14-29)32-16-17-33-27/h4-9,18,26H,3,10-17,19-20H2,1-2H3.
What are the key properties of 8-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-1,4-dioxa-8-azaspiro[4.5]decane?
8-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-1,4-dioxa-8-azaspiro[4.5]decane has a molecular weight of 452.60 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[[4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-yl]oxy]propyl]-1,4-dioxa-8-azaspiro[4.5]decane is sourced from PubChem (CID 11597632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).