(4aS,8aS)-3-[4-(2-(125I)iodophenyl)piperidin-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol

C21H30INO — CID 70690779

IUPAC(4aS,8aS)-3-[4-(2-(125I)iodophenyl)piperidin-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol
SMILESOC1C[C@@H]2CCCC[C@H]2CC1N1CCC(c2ccccc2[125I])CC1
InChIInChI=1S/C21H30INO/c22-19-8-4-3-7-18(19)15-9-11-23(12-10-15)20-13-16-5-1-2-6-17(16)14-21(20)24/h3-4,7-8,15-17,20-21,24H,1-2,5-6,9-14H2/t16-,17-,20?,21?/m0/s1/i22-2
InChIKeyZORGJQSIYWHYSL-TTZOBXRKSA-N
MW437.38 g/mol
LogP4.80
Rot. Bonds2

About (4aS,8aS)-3-[4-(2-(125I)iodophenyl)piperidin-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol

(4aS,8aS)-3-[4-(2-(125I)iodophenyl)piperidin-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol (PubChem CID 70690779) has the molecular formula C21H30INO and a molecular weight of 437.38 g/mol. Its IUPAC name is (4aS,8aS)-3-[4-(2-(125I)iodophenyl)piperidin-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol.

Molecular Properties

Compound Name(4aS,8aS)-3-[4-(2-(125I)iodophenyl)piperidin-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol
PubChem CID70690779
Molecular FormulaC21H30INO
Molecular Weight437.38 g/mol
Exact Mass437.14
IUPAC Name(4aS,8aS)-3-[4-(2-(125I)iodophenyl)piperidin-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol
SMILESOC1C[C@@H]2CCCC[C@H]2CC1N1CCC(c2ccccc2[125I])CC1
InChIInChI=1S/C21H30INO/c22-19-8-4-3-7-18(19)15-9-11-23(12-10-15)20-13-16-5-1-2-6-17(16)14-21(20)24/h3-4,7-8,15-17,20-21,24H,1-2,5-6,9-14H2/t16-,17-,20?,21?/m0/s1/i22-2
InChIKeyZORGJQSIYWHYSL-TTZOBXRKSA-N
XLogP4.80
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.38
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-3-[4-(2-(125I)iodophenyl)piperidin-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol?
The IUPAC name of (4aS,8aS)-3-[4-(2-(125I)iodophenyl)piperidin-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol (CID 70690779) is (4aS,8aS)-3-[4-(2-(125I)iodophenyl)piperidin-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol.
What is the SMILES notation for (4aS,8aS)-3-[4-(2-(125I)iodophenyl)piperidin-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol?
The canonical SMILES for (4aS,8aS)-3-[4-(2-(125I)iodophenyl)piperidin-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol is OC1C[C@@H]2CCCC[C@H]2CC1N1CCC(c2ccccc2[125I])CC1.
What is the InChIKey of (4aS,8aS)-3-[4-(2-(125I)iodophenyl)piperidin-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol?
The InChIKey is ZORGJQSIYWHYSL-TTZOBXRKSA-N. The full InChI is InChI=1S/C21H30INO/c22-19-8-4-3-7-18(19)15-9-11-23(12-10-15)20-13-16-5-1-2-6-17(16)14-21(20)24/h3-4,7-8,15-17,20-21,24H,1-2,5-6,9-14H2/t16-,17-,20?,21?/m0/s1/i22-2.
What are the key properties of (4aS,8aS)-3-[4-(2-(125I)iodophenyl)piperidin-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol?
(4aS,8aS)-3-[4-(2-(125I)iodophenyl)piperidin-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol has a molecular weight of 437.38 g/mol, XLogP of 4.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-3-[4-(2-(125I)iodophenyl)piperidin-1-yl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol is sourced from PubChem (CID 70690779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).