methyl-[2-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethyl]-(2-propan-2-yl-2,7-diazaspiro[3.4]octan-7-yl)-λ3-iodane

C19H37IN4 — CID 145349516

IUPACmethyl-[2-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethyl]-(2-propan-2-yl-2,7-diazaspiro[3.4]octan-7-yl)-λ3-iodane
SMILESCC(C)N1CC2(CCN(I(C)CCN3CC4(CCN(C)C4)C3)C2)C1
InChIInChI=1S/C19H37IN4/c1-17(2)23-14-19(15-23)6-9-24(16-19)20(3)7-10-22-12-18(13-22)5-8-21(4)11-18/h17H,5-16H2,1-4H3
InChIKeyFASUNVBDUPNUOU-UHFFFAOYSA-N
MW448.44 g/mol
LogP2.09
Rot. Bonds5

About methyl-[2-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethyl]-(2-propan-2-yl-2,7-diazaspiro[3.4]octan-7-yl)-λ3-iodane

methyl-[2-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethyl]-(2-propan-2-yl-2,7-diazaspiro[3.4]octan-7-yl)-λ3-iodane (PubChem CID 145349516) has the molecular formula C19H37IN4 and a molecular weight of 448.44 g/mol. Its IUPAC name is methyl-[2-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethyl]-(2-propan-2-yl-2,7-diazaspiro[3.4]octan-7-yl)-λ3-iodane.

Molecular Properties

Compound Namemethyl-[2-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethyl]-(2-propan-2-yl-2,7-diazaspiro[3.4]octan-7-yl)-λ3-iodane
PubChem CID145349516
Molecular FormulaC19H37IN4
Molecular Weight448.44 g/mol
Exact Mass448.21
IUPAC Namemethyl-[2-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethyl]-(2-propan-2-yl-2,7-diazaspiro[3.4]octan-7-yl)-λ3-iodane
SMILESCC(C)N1CC2(CCN(I(C)CCN3CC4(CCN(C)C4)C3)C2)C1
InChIInChI=1S/C19H37IN4/c1-17(2)23-14-19(15-23)6-9-24(16-19)20(3)7-10-22-12-18(13-22)5-8-21(4)11-18/h17H,5-16H2,1-4H3
InChIKeyFASUNVBDUPNUOU-UHFFFAOYSA-N
XLogP2.09
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 methyl-[2-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethyl]-(2-propan-2-yl-2,7-diazaspiro[3.4]octan-7-yl)-λ3-iodane?
The IUPAC name of methyl-[2-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethyl]-(2-propan-2-yl-2,7-diazaspiro[3.4]octan-7-yl)-λ3-iodane (CID 145349516) is methyl-[2-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethyl]-(2-propan-2-yl-2,7-diazaspiro[3.4]octan-7-yl)-λ3-iodane.
What is the SMILES notation for methyl-[2-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethyl]-(2-propan-2-yl-2,7-diazaspiro[3.4]octan-7-yl)-λ3-iodane?
The canonical SMILES for methyl-[2-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethyl]-(2-propan-2-yl-2,7-diazaspiro[3.4]octan-7-yl)-λ3-iodane is CC(C)N1CC2(CCN(I(C)CCN3CC4(CCN(C)C4)C3)C2)C1.
What is the InChIKey of methyl-[2-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethyl]-(2-propan-2-yl-2,7-diazaspiro[3.4]octan-7-yl)-λ3-iodane?
The InChIKey is FASUNVBDUPNUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37IN4/c1-17(2)23-14-19(15-23)6-9-24(16-19)20(3)7-10-22-12-18(13-22)5-8-21(4)11-18/h17H,5-16H2,1-4H3.
What are the key properties of methyl-[2-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethyl]-(2-propan-2-yl-2,7-diazaspiro[3.4]octan-7-yl)-λ3-iodane?
methyl-[2-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethyl]-(2-propan-2-yl-2,7-diazaspiro[3.4]octan-7-yl)-λ3-iodane has a molecular weight of 448.44 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl-[2-(7-methyl-2,7-diazaspiro[3.4]octan-2-yl)ethyl]-(2-propan-2-yl-2,7-diazaspiro[3.4]octan-7-yl)-λ3-iodane is sourced from PubChem (CID 145349516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).