(3S,5R)-3-[(6R)-6-[hydroxy(iodo)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-6-azaspiro[4.5]decan-7-one

C20H26INO2 — CID 118899914

IUPAC(3S,5R)-3-[(6R)-6-[hydroxy(iodo)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-6-azaspiro[4.5]decan-7-one
SMILESO=C1CCC[C@]2(CC[C@H](c3ccc4c(c3)CC[C@@H](C(O)I)C4)C2)N1
InChIInChI=1S/C20H26INO2/c21-19(24)16-6-5-13-10-15(4-3-14(13)11-16)17-7-9-20(12-17)8-1-2-18(23)22-20/h3-4,10,16-17,19,24H,1-2,5-9,11-12H2,(H,22,23)/t16-,17+,19?,20-/m1/s1
InChIKeyPKHNBDAZBUPUCR-HLTCZBPJSA-N
MW439.34 g/mol
LogP3.85
Rot. Bonds2

About (3S,5R)-3-[(6R)-6-[hydroxy(iodo)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-6-azaspiro[4.5]decan-7-one

(3S,5R)-3-[(6R)-6-[hydroxy(iodo)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-6-azaspiro[4.5]decan-7-one (PubChem CID 118899914) has the molecular formula C20H26INO2 and a molecular weight of 439.34 g/mol. Its IUPAC name is (3S,5R)-3-[(6R)-6-[hydroxy(iodo)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-6-azaspiro[4.5]decan-7-one.

Molecular Properties

Compound Name(3S,5R)-3-[(6R)-6-[hydroxy(iodo)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-6-azaspiro[4.5]decan-7-one
PubChem CID118899914
Molecular FormulaC20H26INO2
Molecular Weight439.34 g/mol
Exact Mass439.10
IUPAC Name(3S,5R)-3-[(6R)-6-[hydroxy(iodo)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-6-azaspiro[4.5]decan-7-one
SMILESO=C1CCC[C@]2(CC[C@H](c3ccc4c(c3)CC[C@@H](C(O)I)C4)C2)N1
InChIInChI=1S/C20H26INO2/c21-19(24)16-6-5-13-10-15(4-3-14(13)11-16)17-7-9-20(12-17)8-1-2-18(23)22-20/h3-4,10,16-17,19,24H,1-2,5-9,11-12H2,(H,22,23)/t16-,17+,19?,20-/m1/s1
InChIKeyPKHNBDAZBUPUCR-HLTCZBPJSA-N
XLogP3.85
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.34
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3-[(6R)-6-[hydroxy(iodo)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-6-azaspiro[4.5]decan-7-one?
The IUPAC name of (3S,5R)-3-[(6R)-6-[hydroxy(iodo)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-6-azaspiro[4.5]decan-7-one (CID 118899914) is (3S,5R)-3-[(6R)-6-[hydroxy(iodo)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-6-azaspiro[4.5]decan-7-one.
What is the SMILES notation for (3S,5R)-3-[(6R)-6-[hydroxy(iodo)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-6-azaspiro[4.5]decan-7-one?
The canonical SMILES for (3S,5R)-3-[(6R)-6-[hydroxy(iodo)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-6-azaspiro[4.5]decan-7-one is O=C1CCC[C@]2(CC[C@H](c3ccc4c(c3)CC[C@@H](C(O)I)C4)C2)N1.
What is the InChIKey of (3S,5R)-3-[(6R)-6-[hydroxy(iodo)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-6-azaspiro[4.5]decan-7-one?
The InChIKey is PKHNBDAZBUPUCR-HLTCZBPJSA-N. The full InChI is InChI=1S/C20H26INO2/c21-19(24)16-6-5-13-10-15(4-3-14(13)11-16)17-7-9-20(12-17)8-1-2-18(23)22-20/h3-4,10,16-17,19,24H,1-2,5-9,11-12H2,(H,22,23)/t16-,17+,19?,20-/m1/s1.
What are the key properties of (3S,5R)-3-[(6R)-6-[hydroxy(iodo)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-6-azaspiro[4.5]decan-7-one?
(3S,5R)-3-[(6R)-6-[hydroxy(iodo)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-6-azaspiro[4.5]decan-7-one has a molecular weight of 439.34 g/mol, XLogP of 3.85, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3-[(6R)-6-[hydroxy(iodo)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-6-azaspiro[4.5]decan-7-one is sourced from PubChem (CID 118899914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).