2-[[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-[dihydroxy-(1-methylpyrrol-3-yl)-λ4-sulfanyl]ethanamine

C27H35N3O3S — CID 91060824

IUPAC2-[[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-[dihydroxy-(1-methylpyrrol-3-yl)-λ4-sulfanyl]ethanamine
SMILESCn1ccc(S(O)(O)NCCOc2ccc3c(c2)C(Cc2ccccc2)C(N2CCC2)CC3)c1
InChIInChI=1S/C27H35N3O3S/c1-29-16-12-24(20-29)34(31,32)28-13-17-33-23-10-8-22-9-11-27(30-14-5-15-30)26(25(22)19-23)18-21-6-3-2-4-7-21/h2-4,6-8,10,12,16,19-20,26-28,31-32H,5,9,11,13-15,17-18H2,1H3
InChIKeyRNNHZSREXQXRRE-UHFFFAOYSA-N
MW481.66 g/mol
LogP5.07
Rot. Bonds9

About 2-[[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-[dihydroxy-(1-methylpyrrol-3-yl)-λ4-sulfanyl]ethanamine

2-[[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-[dihydroxy-(1-methylpyrrol-3-yl)-λ4-sulfanyl]ethanamine (PubChem CID 91060824) has the molecular formula C27H35N3O3S and a molecular weight of 481.66 g/mol. Its IUPAC name is 2-[[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-[dihydroxy-(1-methylpyrrol-3-yl)-λ4-sulfanyl]ethanamine.

Molecular Properties

Compound Name2-[[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-[dihydroxy-(1-methylpyrrol-3-yl)-λ4-sulfanyl]ethanamine
PubChem CID91060824
Molecular FormulaC27H35N3O3S
Molecular Weight481.66 g/mol
Exact Mass481.24
IUPAC Name2-[[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-[dihydroxy-(1-methylpyrrol-3-yl)-λ4-sulfanyl]ethanamine
SMILESCn1ccc(S(O)(O)NCCOc2ccc3c(c2)C(Cc2ccccc2)C(N2CCC2)CC3)c1
InChIInChI=1S/C27H35N3O3S/c1-29-16-12-24(20-29)34(31,32)28-13-17-33-23-10-8-22-9-11-27(30-14-5-15-30)26(25(22)19-23)18-21-6-3-2-4-7-21/h2-4,6-8,10,12,16,19-20,26-28,31-32H,5,9,11,13-15,17-18H2,1H3
InChIKeyRNNHZSREXQXRRE-UHFFFAOYSA-N
XLogP5.07
TPSA69.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.66
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-[dihydroxy-(1-methylpyrrol-3-yl)-λ4-sulfanyl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-[dihydroxy-(1-methylpyrrol-3-yl)-λ4-sulfanyl]ethanamine?
The IUPAC name of 2-[[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-[dihydroxy-(1-methylpyrrol-3-yl)-λ4-sulfanyl]ethanamine (CID 91060824) is 2-[[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-[dihydroxy-(1-methylpyrrol-3-yl)-λ4-sulfanyl]ethanamine.
What is the SMILES notation for 2-[[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-[dihydroxy-(1-methylpyrrol-3-yl)-λ4-sulfanyl]ethanamine?
The canonical SMILES for 2-[[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-[dihydroxy-(1-methylpyrrol-3-yl)-λ4-sulfanyl]ethanamine is Cn1ccc(S(O)(O)NCCOc2ccc3c(c2)C(Cc2ccccc2)C(N2CCC2)CC3)c1.
What is the InChIKey of 2-[[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-[dihydroxy-(1-methylpyrrol-3-yl)-λ4-sulfanyl]ethanamine?
The InChIKey is RNNHZSREXQXRRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O3S/c1-29-16-12-24(20-29)34(31,32)28-13-17-33-23-10-8-22-9-11-27(30-14-5-15-30)26(25(22)19-23)18-21-6-3-2-4-7-21/h2-4,6-8,10,12,16,19-20,26-28,31-32H,5,9,11,13-15,17-18H2,1H3.
What are the key properties of 2-[[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-[dihydroxy-(1-methylpyrrol-3-yl)-λ4-sulfanyl]ethanamine?
2-[[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-[dihydroxy-(1-methylpyrrol-3-yl)-λ4-sulfanyl]ethanamine has a molecular weight of 481.66 g/mol, XLogP of 5.07, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-(azetidin-1-yl)-8-benzyl-5,6,7,8-tetrahydronaphthalen-2-yl]oxy]-N-[dihydroxy-(1-methylpyrrol-3-yl)-λ4-sulfanyl]ethanamine is sourced from PubChem (CID 91060824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).