2-[[1-[3-(4-methoxyphenoxy)propyl]pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydro-1H-isoquinoline

C26H36N2O2 — CID 14306726

IUPAC2-[[1-[3-(4-methoxyphenoxy)propyl]pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(OCCCN2CCC(CN3CCc4cc(C)c(C)cc4C3)C2)cc1
InChIInChI=1S/C26H36N2O2/c1-20-15-23-10-13-28(19-24(23)16-21(20)2)18-22-9-12-27(17-22)11-4-14-30-26-7-5-25(29-3)6-8-26/h5-8,15-16,22H,4,9-14,17-19H2,1-3H3
InChIKeyBXQIMEAPCGFLDH-UHFFFAOYSA-N
MW408.59 g/mol
LogP4.46
Rot. Bonds8

About 2-[[1-[3-(4-methoxyphenoxy)propyl]pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydro-1H-isoquinoline

2-[[1-[3-(4-methoxyphenoxy)propyl]pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydro-1H-isoquinoline (PubChem CID 14306726) has the molecular formula C26H36N2O2 and a molecular weight of 408.59 g/mol. Its IUPAC name is 2-[[1-[3-(4-methoxyphenoxy)propyl]pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[[1-[3-(4-methoxyphenoxy)propyl]pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydro-1H-isoquinoline
PubChem CID14306726
Molecular FormulaC26H36N2O2
Molecular Weight408.59 g/mol
Exact Mass408.28
IUPAC Name2-[[1-[3-(4-methoxyphenoxy)propyl]pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1ccc(OCCCN2CCC(CN3CCc4cc(C)c(C)cc4C3)C2)cc1
InChIInChI=1S/C26H36N2O2/c1-20-15-23-10-13-28(19-24(23)16-21(20)2)18-22-9-12-27(17-22)11-4-14-30-26-7-5-25(29-3)6-8-26/h5-8,15-16,22H,4,9-14,17-19H2,1-3H3
InChIKeyBXQIMEAPCGFLDH-UHFFFAOYSA-N
XLogP4.46
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 54.46
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 2-[[1-[3-(4-methoxyphenoxy)propyl]pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[[1-[3-(4-methoxyphenoxy)propyl]pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydro-1H-isoquinoline (CID 14306726) is 2-[[1-[3-(4-methoxyphenoxy)propyl]pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[[1-[3-(4-methoxyphenoxy)propyl]pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[[1-[3-(4-methoxyphenoxy)propyl]pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydro-1H-isoquinoline is COc1ccc(OCCCN2CCC(CN3CCc4cc(C)c(C)cc4C3)C2)cc1.
What is the InChIKey of 2-[[1-[3-(4-methoxyphenoxy)propyl]pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is BXQIMEAPCGFLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O2/c1-20-15-23-10-13-28(19-24(23)16-21(20)2)18-22-9-12-27(17-22)11-4-14-30-26-7-5-25(29-3)6-8-26/h5-8,15-16,22H,4,9-14,17-19H2,1-3H3.
What are the key properties of 2-[[1-[3-(4-methoxyphenoxy)propyl]pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydro-1H-isoquinoline?
2-[[1-[3-(4-methoxyphenoxy)propyl]pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 408.59 g/mol, XLogP of 4.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[3-(4-methoxyphenoxy)propyl]pyrrolidin-3-yl]methyl]-6,7-dimethyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 14306726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).