8-(1λ3-iodacyclohexa-1,3,5-trien-4-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

C19H22IN3O — CID 154012135

IUPAC8-(1λ3-iodacyclohexa-1,3,5-trien-4-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(c2ccccc2)C12CCN(CC1=CC=IC=C1)CC2
InChIInChI=1S/C19H22IN3O/c24-18-19(23(15-21-18)17-4-2-1-3-5-17)8-12-22(13-9-19)14-16-6-10-20-11-7-16/h1-7,10-11H,8-9,12-15H2,(H,21,24)
InChIKeyAPPALVIZVXTNEF-UHFFFAOYSA-N
MW435.31 g/mol
LogP2.64
Rot. Bonds3

About 8-(1λ3-iodacyclohexa-1,3,5-trien-4-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

8-(1λ3-iodacyclohexa-1,3,5-trien-4-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 154012135) has the molecular formula C19H22IN3O and a molecular weight of 435.31 g/mol. Its IUPAC name is 8-(1λ3-iodacyclohexa-1,3,5-trien-4-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-(1λ3-iodacyclohexa-1,3,5-trien-4-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID154012135
Molecular FormulaC19H22IN3O
Molecular Weight435.31 g/mol
Exact Mass435.08
IUPAC Name8-(1λ3-iodacyclohexa-1,3,5-trien-4-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
SMILESO=C1NCN(c2ccccc2)C12CCN(CC1=CC=IC=C1)CC2
InChIInChI=1S/C19H22IN3O/c24-18-19(23(15-21-18)17-4-2-1-3-5-17)8-12-22(13-9-19)14-16-6-10-20-11-7-16/h1-7,10-11H,8-9,12-15H2,(H,21,24)
InChIKeyAPPALVIZVXTNEF-UHFFFAOYSA-N
XLogP2.64
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

8-(3-chloropropyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 21453222
8-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 23377559
8-[(1-aminocyclopentyl)methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 53470301
8-[[4-(4-fluorophenyl)-2-pyridinyl]methyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 54025158
3-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]benzonitrile
CID 3688277
[5-[(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)methyl]furan-2-yl]methyl acetate
CID 3763751
methane;4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-2,2-diphenylbutanoic acid
CID 159087750
8-[3-(2-methoxyphenyl)prop-2-enyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 4997901
methane;4-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)-2,2-diphenylbutanenitrile
CID 161050495
8-cyclododecyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 10000890
8-cyclohexyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 11781971
1-phenyl-8-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)-1,3,8-triazaspiro[4.5]decan-4-one
CID 10156328

Frequently Asked Questions

What is the IUPAC name of 8-(1λ3-iodacyclohexa-1,3,5-trien-4-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-(1λ3-iodacyclohexa-1,3,5-trien-4-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one (CID 154012135) is 8-(1λ3-iodacyclohexa-1,3,5-trien-4-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-(1λ3-iodacyclohexa-1,3,5-trien-4-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-(1λ3-iodacyclohexa-1,3,5-trien-4-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is O=C1NCN(c2ccccc2)C12CCN(CC1=CC=IC=C1)CC2.
What is the InChIKey of 8-(1λ3-iodacyclohexa-1,3,5-trien-4-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is APPALVIZVXTNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22IN3O/c24-18-19(23(15-21-18)17-4-2-1-3-5-17)8-12-22(13-9-19)14-16-6-10-20-11-7-16/h1-7,10-11H,8-9,12-15H2,(H,21,24).
What are the key properties of 8-(1λ3-iodacyclohexa-1,3,5-trien-4-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one?
8-(1λ3-iodacyclohexa-1,3,5-trien-4-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 435.31 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1λ3-iodacyclohexa-1,3,5-trien-4-ylmethyl)-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 154012135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).