7-[3-(azetidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline

C23H30N2O2 — CID 11653516

IUPAC7-[3-(azetidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(C2CN(C)Cc3cc(OCCCN4CCC4)ccc32)cc1
InChIInChI=1S/C23H30N2O2/c1-24-16-19-15-21(27-14-4-13-25-11-3-12-25)9-10-22(19)23(17-24)18-5-7-20(26-2)8-6-18/h5-10,15,23H,3-4,11-14,16-17H2,1-2H3
InChIKeyZOQAPWIJYCXCQM-UHFFFAOYSA-N
MW366.51 g/mol
LogP3.75
Rot. Bonds7

About 7-[3-(azetidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline

7-[3-(azetidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 11653516) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 7-[3-(azetidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name7-[3-(azetidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID11653516
Molecular FormulaC23H30N2O2
Molecular Weight366.51 g/mol
Exact Mass366.23
IUPAC Name7-[3-(azetidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(C2CN(C)Cc3cc(OCCCN4CCC4)ccc32)cc1
InChIInChI=1S/C23H30N2O2/c1-24-16-19-15-21(27-14-4-13-25-11-3-12-25)9-10-22(19)23(17-24)18-5-7-20(26-2)8-6-18/h5-10,15,23H,3-4,11-14,16-17H2,1-2H3
InChIKeyZOQAPWIJYCXCQM-UHFFFAOYSA-N
XLogP3.75
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.75
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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Frequently Asked Questions

What is the IUPAC name of 7-[3-(azetidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 7-[3-(azetidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline (CID 11653516) is 7-[3-(azetidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 7-[3-(azetidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 7-[3-(azetidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline is COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC4)ccc32)cc1.
What is the InChIKey of 7-[3-(azetidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is ZOQAPWIJYCXCQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2/c1-24-16-19-15-21(27-14-4-13-25-11-3-12-25)9-10-22(19)23(17-24)18-5-7-20(26-2)8-6-18/h5-10,15,23H,3-4,11-14,16-17H2,1-2H3.
What are the key properties of 7-[3-(azetidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline?
7-[3-(azetidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 366.51 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(azetidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 11653516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).