(3-hydroxy-4-iodophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone

C15H19IN2O2 — CID 104629264

IUPAC(3-hydroxy-4-iodophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESCN1C2CCC1CN(C(=O)c1ccc(I)c(O)c1)CC2
InChIInChI=1S/C15H19IN2O2/c1-17-11-3-4-12(17)9-18(7-6-11)15(20)10-2-5-13(16)14(19)8-10/h2,5,8,11-12,19H,3-4,6-7,9H2,1H3
InChIKeyVLYMPQWLHQFVAS-UHFFFAOYSA-N
MW386.23 g/mol
LogP2.31
Rot. Bonds1

About (3-hydroxy-4-iodophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone

(3-hydroxy-4-iodophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone (PubChem CID 104629264) has the molecular formula C15H19IN2O2 and a molecular weight of 386.23 g/mol. Its IUPAC name is (3-hydroxy-4-iodophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone.

Molecular Properties

Compound Name(3-hydroxy-4-iodophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
PubChem CID104629264
Molecular FormulaC15H19IN2O2
Molecular Weight386.23 g/mol
Exact Mass386.05
IUPAC Name(3-hydroxy-4-iodophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
SMILESCN1C2CCC1CN(C(=O)c1ccc(I)c(O)c1)CC2
InChIInChI=1S/C15H19IN2O2/c1-17-11-3-4-12(17)9-18(7-6-11)15(20)10-2-5-13(16)14(19)8-10/h2,5,8,11-12,19H,3-4,6-7,9H2,1H3
InChIKeyVLYMPQWLHQFVAS-UHFFFAOYSA-N
XLogP2.31
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.23
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3-hydroxy-4-iodophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone with MolForge

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Related Compounds

(4-amino-3-hydroxyphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 107075598
(3,4-dimethylpiperidin-1-yl)-(3-hydroxy-4-iodophenyl)methanone
CID 104629925
(4-bromo-3-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 115770674
(3-amino-4-chlorophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 79175553
(4-tert-butylpiperidin-1-yl)-(3-hydroxy-4-iodophenyl)methanone
CID 104628553
(4-hydrazinyl-3-methylphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 79166049
(3-hydroxy-4-iodophenyl)-pyrrolidin-1-ylmethanone
CID 104627285
5-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)pyridine-2-carboxylic acid
CID 79117582
(4-amino-3,5-dichlorophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 82813283
(2-hydroxy-4-methoxyphenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 79117583
(1,1-dioxo-1,4-thiazinan-4-yl)-(3-hydroxy-4-iodophenyl)methanone
CID 113434754
(3-aminopyrrolidin-1-yl)-(3,4-dihydroxyphenyl)methanone
CID 107727512

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-4-iodophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The IUPAC name of (3-hydroxy-4-iodophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone (CID 104629264) is (3-hydroxy-4-iodophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone.
What is the SMILES notation for (3-hydroxy-4-iodophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The canonical SMILES for (3-hydroxy-4-iodophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone is CN1C2CCC1CN(C(=O)c1ccc(I)c(O)c1)CC2.
What is the InChIKey of (3-hydroxy-4-iodophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
The InChIKey is VLYMPQWLHQFVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19IN2O2/c1-17-11-3-4-12(17)9-18(7-6-11)15(20)10-2-5-13(16)14(19)8-10/h2,5,8,11-12,19H,3-4,6-7,9H2,1H3.
What are the key properties of (3-hydroxy-4-iodophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone?
(3-hydroxy-4-iodophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone has a molecular weight of 386.23 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-4-iodophenyl)-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone is sourced from PubChem (CID 104629264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).