2-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]-2-(2-phenoxyethyl)morpholine;hydrochloride

C36H46ClNO5 — CID 67591024

IUPAC2-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]-2-(2-phenoxyethyl)morpholine;hydrochloride
SMILESCOC(C)OCOc1cc2ccc(C3(CCOc4ccccc4)CNCCO3)cc2cc1C12CC3CC(CC(C3)C1)C2.Cl
InChIInChI=1S/C36H45NO5.ClH/c1-25(38-2)40-24-41-34-19-29-8-9-31(36(23-37-11-13-42-36)10-12-39-32-6-4-3-5-7-32)17-30(29)18-33(34)35-20-26-14-27(21-35)16-28(15-26)22-35;/h3-9,17-19,25-28,37H,10-16,20-24H2,1-2H3;1H
InChIKeyLMLSWZIXBDXQPC-UHFFFAOYSA-N
MW608.22 g/mol
LogP7.36
Rot. Bonds11

About 2-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]-2-(2-phenoxyethyl)morpholine;hydrochloride

2-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]-2-(2-phenoxyethyl)morpholine;hydrochloride (PubChem CID 67591024) has the molecular formula C36H46ClNO5 and a molecular weight of 608.22 g/mol. Its IUPAC name is 2-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]-2-(2-phenoxyethyl)morpholine;hydrochloride.

Molecular Properties

Compound Name2-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]-2-(2-phenoxyethyl)morpholine;hydrochloride
PubChem CID67591024
Molecular FormulaC36H46ClNO5
Molecular Weight608.22 g/mol
Exact Mass607.31
IUPAC Name2-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]-2-(2-phenoxyethyl)morpholine;hydrochloride
SMILESCOC(C)OCOc1cc2ccc(C3(CCOc4ccccc4)CNCCO3)cc2cc1C12CC3CC(CC(C3)C1)C2.Cl
InChIInChI=1S/C36H45NO5.ClH/c1-25(38-2)40-24-41-34-19-29-8-9-31(36(23-37-11-13-42-36)10-12-39-32-6-4-3-5-7-32)17-30(29)18-33(34)35-20-26-14-27(21-35)16-28(15-26)22-35;/h3-9,17-19,25-28,37H,10-16,20-24H2,1-2H3;1H
InChIKeyLMLSWZIXBDXQPC-UHFFFAOYSA-N
XLogP7.36
TPSA58.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.22
LogP ≤ 57.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]benzoate
CID 22000353
1-[5-bromo-2-(1-methoxyethoxymethoxy)phenyl]adamantane
CID 22252814
4-[2-[4-[7-(1-adamantyl)-6-(2-methoxyethoxymethoxy)naphthalen-2-yl]phenoxy]ethyl]morpholine
CID 70230914
4-[(E)-2-[3-(1-adamantyl)-4-(1-methoxyethoxymethoxy)phenyl]prop-1-enyl]benzaldehyde
CID 22252818
1-(7-bromo-3-heptoxynaphthalen-2-yl)adamantane
CID 22000295
1-(7-bromo-3-methoxynaphthalen-2-yl)adamantane
CID 14549073
2-[7-(1-adamantyl)-6-(8-hydroxyoctoxy)naphthalen-2-yl]benzoic acid
CID 67591072
(2S)-2-[[4-[7-(1-adamantyl)-6-(2-methoxyethoxymethoxy)naphthalen-2-yl]benzoyl]amino]pentanedioic acid
CID 70230604
1-[4-[2-(1-propan-2-yloxyethoxy)ethoxy]phenyl]adamantane
CID 59782890
2-[7-(1-adamantyl)-6-(6-ethoxy-6-oxohexoxy)naphthalen-2-yl]benzoic acid
CID 67590611
3-[2-(4-methoxyphenoxy)ethyl]-3-phenylazetidine
CID 79451136
1-[4-(1-adamantyl)-3-(2-methoxyethoxymethoxy)phenyl]ethanone
CID 57060377

Frequently Asked Questions

What is the IUPAC name of 2-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]-2-(2-phenoxyethyl)morpholine;hydrochloride?
The IUPAC name of 2-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]-2-(2-phenoxyethyl)morpholine;hydrochloride (CID 67591024) is 2-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]-2-(2-phenoxyethyl)morpholine;hydrochloride.
What is the SMILES notation for 2-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]-2-(2-phenoxyethyl)morpholine;hydrochloride?
The canonical SMILES for 2-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]-2-(2-phenoxyethyl)morpholine;hydrochloride is COC(C)OCOc1cc2ccc(C3(CCOc4ccccc4)CNCCO3)cc2cc1C12CC3CC(CC(C3)C1)C2.Cl.
What is the InChIKey of 2-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]-2-(2-phenoxyethyl)morpholine;hydrochloride?
The InChIKey is LMLSWZIXBDXQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45NO5.ClH/c1-25(38-2)40-24-41-34-19-29-8-9-31(36(23-37-11-13-42-36)10-12-39-32-6-4-3-5-7-32)17-30(29)18-33(34)35-20-26-14-27(21-35)16-28(15-26)22-35;/h3-9,17-19,25-28,37H,10-16,20-24H2,1-2H3;1H.
What are the key properties of 2-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]-2-(2-phenoxyethyl)morpholine;hydrochloride?
2-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]-2-(2-phenoxyethyl)morpholine;hydrochloride has a molecular weight of 608.22 g/mol, XLogP of 7.36, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]-2-(2-phenoxyethyl)morpholine;hydrochloride is sourced from PubChem (CID 67591024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).