9-iodo-4-[[3-[[4-(4-methylpiperidin-1-yl)-2-pyridinyl]oxy]cyclobutyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane

C24H37IN4O2 — CID 170180732

IUPAC9-iodo-4-[[3-[[4-(4-methylpiperidin-1-yl)-2-pyridinyl]oxy]cyclobutyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESCC1CCN(c2ccnc(OC3CC(CN4CCOC5(CCN(I)CC5)C4)C3)c2)CC1
InChIInChI=1S/C24H37IN4O2/c1-19-3-8-28(9-4-19)21-2-7-26-23(16-21)31-22-14-20(15-22)17-27-12-13-30-24(18-27)5-10-29(25)11-6-24/h2,7,16,19-20,22H,3-6,8-15,17-18H2,1H3
InChIKeyPQQNHEOCTPAGFB-UHFFFAOYSA-N
MW540.49 g/mol
LogP3.99
Rot. Bonds5

About 9-iodo-4-[[3-[[4-(4-methylpiperidin-1-yl)-2-pyridinyl]oxy]cyclobutyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane

9-iodo-4-[[3-[[4-(4-methylpiperidin-1-yl)-2-pyridinyl]oxy]cyclobutyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane (PubChem CID 170180732) has the molecular formula C24H37IN4O2 and a molecular weight of 540.49 g/mol. Its IUPAC name is 9-iodo-4-[[3-[[4-(4-methylpiperidin-1-yl)-2-pyridinyl]oxy]cyclobutyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane.

Molecular Properties

Compound Name9-iodo-4-[[3-[[4-(4-methylpiperidin-1-yl)-2-pyridinyl]oxy]cyclobutyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane
PubChem CID170180732
Molecular FormulaC24H37IN4O2
Molecular Weight540.49 g/mol
Exact Mass540.20
IUPAC Name9-iodo-4-[[3-[[4-(4-methylpiperidin-1-yl)-2-pyridinyl]oxy]cyclobutyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane
SMILESCC1CCN(c2ccnc(OC3CC(CN4CCOC5(CCN(I)CC5)C4)C3)c2)CC1
InChIInChI=1S/C24H37IN4O2/c1-19-3-8-28(9-4-19)21-2-7-26-23(16-21)31-22-14-20(15-22)17-27-12-13-30-24(18-27)5-10-29(25)11-6-24/h2,7,16,19-20,22H,3-6,8-15,17-18H2,1H3
InChIKeyPQQNHEOCTPAGFB-UHFFFAOYSA-N
XLogP3.99
TPSA41.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.49
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 9-iodo-4-[[3-[[4-(4-methylpiperidin-1-yl)-2-pyridinyl]oxy]cyclobutyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane?
The IUPAC name of 9-iodo-4-[[3-[[4-(4-methylpiperidin-1-yl)-2-pyridinyl]oxy]cyclobutyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane (CID 170180732) is 9-iodo-4-[[3-[[4-(4-methylpiperidin-1-yl)-2-pyridinyl]oxy]cyclobutyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane.
What is the SMILES notation for 9-iodo-4-[[3-[[4-(4-methylpiperidin-1-yl)-2-pyridinyl]oxy]cyclobutyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane?
The canonical SMILES for 9-iodo-4-[[3-[[4-(4-methylpiperidin-1-yl)-2-pyridinyl]oxy]cyclobutyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane is CC1CCN(c2ccnc(OC3CC(CN4CCOC5(CCN(I)CC5)C4)C3)c2)CC1.
What is the InChIKey of 9-iodo-4-[[3-[[4-(4-methylpiperidin-1-yl)-2-pyridinyl]oxy]cyclobutyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane?
The InChIKey is PQQNHEOCTPAGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37IN4O2/c1-19-3-8-28(9-4-19)21-2-7-26-23(16-21)31-22-14-20(15-22)17-27-12-13-30-24(18-27)5-10-29(25)11-6-24/h2,7,16,19-20,22H,3-6,8-15,17-18H2,1H3.
What are the key properties of 9-iodo-4-[[3-[[4-(4-methylpiperidin-1-yl)-2-pyridinyl]oxy]cyclobutyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane?
9-iodo-4-[[3-[[4-(4-methylpiperidin-1-yl)-2-pyridinyl]oxy]cyclobutyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane has a molecular weight of 540.49 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-iodo-4-[[3-[[4-(4-methylpiperidin-1-yl)-2-pyridinyl]oxy]cyclobutyl]methyl]-1-oxa-4,9-diazaspiro[5.5]undecane is sourced from PubChem (CID 170180732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).