4-[[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N,N-dimethylbutanamide

C25H34N2O5 — CID 70137458

IUPAC4-[[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCCOc1ccc2c(c1)C[C@@H](NC[C@@H](O)c1ccc(O)c(CO)c1)CC2
InChIInChI=1S/C25H34N2O5/c1-27(2)25(31)4-3-11-32-22-9-6-17-5-8-21(13-19(17)14-22)26-15-24(30)18-7-10-23(29)20(12-18)16-28/h6-7,9-10,12,14,21,24,26,28-30H,3-5,8,11,13,15-16H2,1-2H3/t21-,24+/m0/s1
InChIKeyGWBIJHYJYGGWGA-XUZZJYLKSA-N
MW442.56 g/mol
LogP2.31
Rot. Bonds10

About 4-[[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N,N-dimethylbutanamide

4-[[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N,N-dimethylbutanamide (PubChem CID 70137458) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is 4-[[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N,N-dimethylbutanamide.

Molecular Properties

Compound Name4-[[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N,N-dimethylbutanamide
PubChem CID70137458
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC Name4-[[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N,N-dimethylbutanamide
SMILESCN(C)C(=O)CCCOc1ccc2c(c1)C[C@@H](NC[C@@H](O)c1ccc(O)c(CO)c1)CC2
InChIInChI=1S/C25H34N2O5/c1-27(2)25(31)4-3-11-32-22-9-6-17-5-8-21(13-19(17)14-22)26-15-24(30)18-7-10-23(29)20(12-18)16-28/h6-7,9-10,12,14,21,24,26,28-30H,3-5,8,11,13,15-16H2,1-2H3/t21-,24+/m0/s1
InChIKeyGWBIJHYJYGGWGA-XUZZJYLKSA-N
XLogP2.31
TPSA102.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 52.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 4-[[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N,N-dimethylbutanamide?
The IUPAC name of 4-[[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N,N-dimethylbutanamide (CID 70137458) is 4-[[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N,N-dimethylbutanamide.
What is the SMILES notation for 4-[[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N,N-dimethylbutanamide?
The canonical SMILES for 4-[[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N,N-dimethylbutanamide is CN(C)C(=O)CCCOc1ccc2c(c1)C[C@@H](NC[C@@H](O)c1ccc(O)c(CO)c1)CC2.
What is the InChIKey of 4-[[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N,N-dimethylbutanamide?
The InChIKey is GWBIJHYJYGGWGA-XUZZJYLKSA-N. The full InChI is InChI=1S/C25H34N2O5/c1-27(2)25(31)4-3-11-32-22-9-6-17-5-8-21(13-19(17)14-22)26-15-24(30)18-7-10-23(29)20(12-18)16-28/h6-7,9-10,12,14,21,24,26,28-30H,3-5,8,11,13,15-16H2,1-2H3/t21-,24+/m0/s1.
What are the key properties of 4-[[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N,N-dimethylbutanamide?
4-[[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N,N-dimethylbutanamide has a molecular weight of 442.56 g/mol, XLogP of 2.31, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7S)-7-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N,N-dimethylbutanamide is sourced from PubChem (CID 70137458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).