3-[(7-iodo-7-azaspiro[3.5]nonan-2-yl)methyl]-3,9-diazaspiro[5.5]undecane

C18H32IN3 — CID 167091283

IUPAC3-[(7-iodo-7-azaspiro[3.5]nonan-2-yl)methyl]-3,9-diazaspiro[5.5]undecane
SMILESIN1CCC2(CC1)CC(CN1CCC3(CCNCC3)CC1)C2
InChIInChI=1S/C18H32IN3/c19-22-11-5-18(6-12-22)13-16(14-18)15-21-9-3-17(4-10-21)1-7-20-8-2-17/h16,20H,1-15H2
InChIKeyXBQIMYSWKDRJEE-UHFFFAOYSA-N
MW417.38 g/mol
LogP3.29
Rot. Bonds2

About 3-[(7-iodo-7-azaspiro[3.5]nonan-2-yl)methyl]-3,9-diazaspiro[5.5]undecane

3-[(7-iodo-7-azaspiro[3.5]nonan-2-yl)methyl]-3,9-diazaspiro[5.5]undecane (PubChem CID 167091283) has the molecular formula C18H32IN3 and a molecular weight of 417.38 g/mol. Its IUPAC name is 3-[(7-iodo-7-azaspiro[3.5]nonan-2-yl)methyl]-3,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name3-[(7-iodo-7-azaspiro[3.5]nonan-2-yl)methyl]-3,9-diazaspiro[5.5]undecane
PubChem CID167091283
Molecular FormulaC18H32IN3
Molecular Weight417.38 g/mol
Exact Mass417.16
IUPAC Name3-[(7-iodo-7-azaspiro[3.5]nonan-2-yl)methyl]-3,9-diazaspiro[5.5]undecane
SMILESIN1CCC2(CC1)CC(CN1CCC3(CCNCC3)CC1)C2
InChIInChI=1S/C18H32IN3/c19-22-11-5-18(6-12-22)13-16(14-18)15-21-9-3-17(4-10-21)1-7-20-8-2-17/h16,20H,1-15H2
InChIKeyXBQIMYSWKDRJEE-UHFFFAOYSA-N
XLogP3.29
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.38
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-iodo-7-azaspiro[3.5]nonan-2-yl)methyl]-3,9-diazaspiro[5.5]undecane?
The IUPAC name of 3-[(7-iodo-7-azaspiro[3.5]nonan-2-yl)methyl]-3,9-diazaspiro[5.5]undecane (CID 167091283) is 3-[(7-iodo-7-azaspiro[3.5]nonan-2-yl)methyl]-3,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 3-[(7-iodo-7-azaspiro[3.5]nonan-2-yl)methyl]-3,9-diazaspiro[5.5]undecane?
The canonical SMILES for 3-[(7-iodo-7-azaspiro[3.5]nonan-2-yl)methyl]-3,9-diazaspiro[5.5]undecane is IN1CCC2(CC1)CC(CN1CCC3(CCNCC3)CC1)C2.
What is the InChIKey of 3-[(7-iodo-7-azaspiro[3.5]nonan-2-yl)methyl]-3,9-diazaspiro[5.5]undecane?
The InChIKey is XBQIMYSWKDRJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32IN3/c19-22-11-5-18(6-12-22)13-16(14-18)15-21-9-3-17(4-10-21)1-7-20-8-2-17/h16,20H,1-15H2.
What are the key properties of 3-[(7-iodo-7-azaspiro[3.5]nonan-2-yl)methyl]-3,9-diazaspiro[5.5]undecane?
3-[(7-iodo-7-azaspiro[3.5]nonan-2-yl)methyl]-3,9-diazaspiro[5.5]undecane has a molecular weight of 417.38 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-iodo-7-azaspiro[3.5]nonan-2-yl)methyl]-3,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 167091283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).