1-[3-amino-4-methoxy-2-[[4-[2-(2-methylsulfanylethylamino)ethoxy]phenyl]methyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

C29H36N2O3S — CID 67250246

IUPAC1-[3-amino-4-methoxy-2-[[4-[2-(2-methylsulfanylethylamino)ethoxy]phenyl]methyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCOc1ccc(-c2c(O)ccc3c2CCCC3)c(Cc2ccc(OCCNCCSC)cc2)c1N
InChIInChI=1S/C29H36N2O3S/c1-33-27-14-12-24(28-23-6-4-3-5-21(23)9-13-26(28)32)25(29(27)30)19-20-7-10-22(11-8-20)34-17-15-31-16-18-35-2/h7-14,31-32H,3-6,15-19,30H2,1-2H3
InChIKeyMPPRCFSJEVAXDK-UHFFFAOYSA-N
MW492.69 g/mol
LogP5.45
Rot. Bonds11

About 1-[3-amino-4-methoxy-2-[[4-[2-(2-methylsulfanylethylamino)ethoxy]phenyl]methyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

1-[3-amino-4-methoxy-2-[[4-[2-(2-methylsulfanylethylamino)ethoxy]phenyl]methyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 67250246) has the molecular formula C29H36N2O3S and a molecular weight of 492.69 g/mol. Its IUPAC name is 1-[3-amino-4-methoxy-2-[[4-[2-(2-methylsulfanylethylamino)ethoxy]phenyl]methyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name1-[3-amino-4-methoxy-2-[[4-[2-(2-methylsulfanylethylamino)ethoxy]phenyl]methyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID67250246
Molecular FormulaC29H36N2O3S
Molecular Weight492.69 g/mol
Exact Mass492.24
IUPAC Name1-[3-amino-4-methoxy-2-[[4-[2-(2-methylsulfanylethylamino)ethoxy]phenyl]methyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCOc1ccc(-c2c(O)ccc3c2CCCC3)c(Cc2ccc(OCCNCCSC)cc2)c1N
InChIInChI=1S/C29H36N2O3S/c1-33-27-14-12-24(28-23-6-4-3-5-21(23)9-13-26(28)32)25(29(27)30)19-20-7-10-22(11-8-20)34-17-15-31-16-18-35-2/h7-14,31-32H,3-6,15-19,30H2,1-2H3
InChIKeyMPPRCFSJEVAXDK-UHFFFAOYSA-N
XLogP5.45
TPSA76.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.69
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-4-methoxy-2-[[4-[2-(2-methylsulfanylethylamino)ethoxy]phenyl]methyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of 1-[3-amino-4-methoxy-2-[[4-[2-(2-methylsulfanylethylamino)ethoxy]phenyl]methyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 67250246) is 1-[3-amino-4-methoxy-2-[[4-[2-(2-methylsulfanylethylamino)ethoxy]phenyl]methyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for 1-[3-amino-4-methoxy-2-[[4-[2-(2-methylsulfanylethylamino)ethoxy]phenyl]methyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for 1-[3-amino-4-methoxy-2-[[4-[2-(2-methylsulfanylethylamino)ethoxy]phenyl]methyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is COc1ccc(-c2c(O)ccc3c2CCCC3)c(Cc2ccc(OCCNCCSC)cc2)c1N.
What is the InChIKey of 1-[3-amino-4-methoxy-2-[[4-[2-(2-methylsulfanylethylamino)ethoxy]phenyl]methyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is MPPRCFSJEVAXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O3S/c1-33-27-14-12-24(28-23-6-4-3-5-21(23)9-13-26(28)32)25(29(27)30)19-20-7-10-22(11-8-20)34-17-15-31-16-18-35-2/h7-14,31-32H,3-6,15-19,30H2,1-2H3.
What are the key properties of 1-[3-amino-4-methoxy-2-[[4-[2-(2-methylsulfanylethylamino)ethoxy]phenyl]methyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
1-[3-amino-4-methoxy-2-[[4-[2-(2-methylsulfanylethylamino)ethoxy]phenyl]methyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 492.69 g/mol, XLogP of 5.45, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-4-methoxy-2-[[4-[2-(2-methylsulfanylethylamino)ethoxy]phenyl]methyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 67250246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).