7-[3-(azetidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydro-1H-isoquinoline

C24H32N2O2 — CID 70807228

IUPAC7-[3-(azetidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(C2CN(C)Cc3cc(OCCCN4CCC4)c(C)cc32)cc1
InChIInChI=1S/C24H32N2O2/c1-18-14-22-20(15-24(18)28-13-5-12-26-10-4-11-26)16-25(2)17-23(22)19-6-8-21(27-3)9-7-19/h6-9,14-15,23H,4-5,10-13,16-17H2,1-3H3
InChIKeySVAKGXPHHHDGOH-UHFFFAOYSA-N
MW380.53 g/mol
LogP4.06
Rot. Bonds7

About 7-[3-(azetidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydro-1H-isoquinoline

7-[3-(azetidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydro-1H-isoquinoline (PubChem CID 70807228) has the molecular formula C24H32N2O2 and a molecular weight of 380.53 g/mol. Its IUPAC name is 7-[3-(azetidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name7-[3-(azetidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydro-1H-isoquinoline
PubChem CID70807228
Molecular FormulaC24H32N2O2
Molecular Weight380.53 g/mol
Exact Mass380.25
IUPAC Name7-[3-(azetidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(C2CN(C)Cc3cc(OCCCN4CCC4)c(C)cc32)cc1
InChIInChI=1S/C24H32N2O2/c1-18-14-22-20(15-24(18)28-13-5-12-26-10-4-11-26)16-25(2)17-23(22)19-6-8-21(27-3)9-7-19/h6-9,14-15,23H,4-5,10-13,16-17H2,1-3H3
InChIKeySVAKGXPHHHDGOH-UHFFFAOYSA-N
XLogP4.06
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 54.06
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)-2,6-dimethyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 7-[3-(azetidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydro-1H-isoquinoline (CID 70807228) is 7-[3-(azetidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 7-[3-(azetidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 7-[3-(azetidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydro-1H-isoquinoline is COc1ccc(C2CN(C)Cc3cc(OCCCN4CCC4)c(C)cc32)cc1.
What is the InChIKey of 7-[3-(azetidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is SVAKGXPHHHDGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O2/c1-18-14-22-20(15-24(18)28-13-5-12-26-10-4-11-26)16-25(2)17-23(22)19-6-8-21(27-3)9-7-19/h6-9,14-15,23H,4-5,10-13,16-17H2,1-3H3.
What are the key properties of 7-[3-(azetidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydro-1H-isoquinoline?
7-[3-(azetidin-1-yl)propoxy]-4-(4-methoxyphenyl)-2,6-dimethyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 380.53 g/mol, XLogP of 4.06, 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)-2,6-dimethyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 70807228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).