(6R)-6-amino-7-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]-1-morpholin-4-ylheptan-3-one

C23H28I2N2O4 — CID 158514750

IUPAC(6R)-6-amino-7-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]-1-morpholin-4-ylheptan-3-one
SMILESN[C@H](CCC(=O)CCN1CCOCC1)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIInChI=1S/C23H28I2N2O4/c24-21-14-16(15-22(25)23(21)31-20-5-3-18(28)4-6-20)13-17(26)1-2-19(29)7-8-27-9-11-30-12-10-27/h3-6,14-15,17,28H,1-2,7-13,26H2/t17-/m1/s1
InChIKeyHLMJORKZZZDILY-QGZVFWFLSA-N
MW650.30 g/mol
LogP4.34
Rot. Bonds10

About (6R)-6-amino-7-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]-1-morpholin-4-ylheptan-3-one

(6R)-6-amino-7-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]-1-morpholin-4-ylheptan-3-one (PubChem CID 158514750) has the molecular formula C23H28I2N2O4 and a molecular weight of 650.30 g/mol. Its IUPAC name is (6R)-6-amino-7-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]-1-morpholin-4-ylheptan-3-one.

Molecular Properties

Compound Name(6R)-6-amino-7-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]-1-morpholin-4-ylheptan-3-one
PubChem CID158514750
Molecular FormulaC23H28I2N2O4
Molecular Weight650.30 g/mol
Exact Mass650.01
IUPAC Name(6R)-6-amino-7-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]-1-morpholin-4-ylheptan-3-one
SMILESN[C@H](CCC(=O)CCN1CCOCC1)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIInChI=1S/C23H28I2N2O4/c24-21-14-16(15-22(25)23(21)31-20-5-3-18(28)4-6-20)13-17(26)1-2-19(29)7-8-27-9-11-30-12-10-27/h3-6,14-15,17,28H,1-2,7-13,26H2/t17-/m1/s1
InChIKeyHLMJORKZZZDILY-QGZVFWFLSA-N
XLogP4.34
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.30
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propyl]-3-morpholin-4-ylpropanamide
CID 71185156
iodo (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate
CID 70463940
N-[2-amino-3-[3-ethyl-4-(4-hydroxyphenoxy)-5-methylphenyl]propyl]-3-morpholin-4-ylpropanamide
CID 123375714
sodium (2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanoate
CID 69045050
(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]propanal
CID 121230878
4-[2,6-diiodo-4-(2-methylpropyl)phenoxy]phenol
CID 23386461
ethane;N-[3-[4-(4-hydroxyphenoxy)-3,5-dimethylphenyl]propyl]-3-morpholin-4-ylpropanamide
CID 144504755
CID 87421648
CID 87421648
(2R)-2-amino-3-[4-(4-hydroxyphenoxy)-2,3,5-triiodophenyl]propanoic acid
CID 99713909
(2S)-2-amino-3-[4-(4-hydroxyphenoxy)-3-iodophenyl]propanamide
CID 127256924
2-amino-3-[4-(3-bromo-4-hydroxyphenoxy)-3,5-diiodophenyl]propanoic acid
CID 15920313
(2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]propanoic acid;hydrochloride
CID 71310788

Frequently Asked Questions

What is the IUPAC name of (6R)-6-amino-7-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]-1-morpholin-4-ylheptan-3-one?
The IUPAC name of (6R)-6-amino-7-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]-1-morpholin-4-ylheptan-3-one (CID 158514750) is (6R)-6-amino-7-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]-1-morpholin-4-ylheptan-3-one.
What is the SMILES notation for (6R)-6-amino-7-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]-1-morpholin-4-ylheptan-3-one?
The canonical SMILES for (6R)-6-amino-7-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]-1-morpholin-4-ylheptan-3-one is N[C@H](CCC(=O)CCN1CCOCC1)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1.
What is the InChIKey of (6R)-6-amino-7-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]-1-morpholin-4-ylheptan-3-one?
The InChIKey is HLMJORKZZZDILY-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H28I2N2O4/c24-21-14-16(15-22(25)23(21)31-20-5-3-18(28)4-6-20)13-17(26)1-2-19(29)7-8-27-9-11-30-12-10-27/h3-6,14-15,17,28H,1-2,7-13,26H2/t17-/m1/s1.
What are the key properties of (6R)-6-amino-7-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]-1-morpholin-4-ylheptan-3-one?
(6R)-6-amino-7-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]-1-morpholin-4-ylheptan-3-one has a molecular weight of 650.30 g/mol, XLogP of 4.34, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-amino-7-[4-(4-hydroxyphenoxy)-3,5-diiodophenyl]-1-morpholin-4-ylheptan-3-one is sourced from PubChem (CID 158514750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).