7-(1-methylimidazol-4-yl)sulfonyl-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane

C14H24N4O3S — CID 134071805

IUPAC7-(1-methylimidazol-4-yl)sulfonyl-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane
SMILESCC(C)CN1C2COCC1CN(S(=O)(=O)c1cn(C)cn1)C2
InChIInChI=1S/C14H24N4O3S/c1-11(2)4-18-12-5-17(6-13(18)9-21-8-12)22(19,20)14-7-16(3)10-15-14/h7,10-13H,4-6,8-9H2,1-3H3
InChIKeyVWTOMUWDQQVRCB-UHFFFAOYSA-N
MW328.44 g/mol
LogP0.15
Rot. Bonds4

About 7-(1-methylimidazol-4-yl)sulfonyl-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane

7-(1-methylimidazol-4-yl)sulfonyl-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane (PubChem CID 134071805) has the molecular formula C14H24N4O3S and a molecular weight of 328.44 g/mol. Its IUPAC name is 7-(1-methylimidazol-4-yl)sulfonyl-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name7-(1-methylimidazol-4-yl)sulfonyl-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane
PubChem CID134071805
Molecular FormulaC14H24N4O3S
Molecular Weight328.44 g/mol
Exact Mass328.16
IUPAC Name7-(1-methylimidazol-4-yl)sulfonyl-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane
SMILESCC(C)CN1C2COCC1CN(S(=O)(=O)c1cn(C)cn1)C2
InChIInChI=1S/C14H24N4O3S/c1-11(2)4-18-12-5-17(6-13(18)9-21-8-12)22(19,20)14-7-16(3)10-15-14/h7,10-13H,4-6,8-9H2,1-3H3
InChIKeyVWTOMUWDQQVRCB-UHFFFAOYSA-N
XLogP0.15
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(1-methylimidazol-4-yl)sulfonyl-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane?
The IUPAC name of 7-(1-methylimidazol-4-yl)sulfonyl-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane (CID 134071805) is 7-(1-methylimidazol-4-yl)sulfonyl-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane.
What is the SMILES notation for 7-(1-methylimidazol-4-yl)sulfonyl-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane?
The canonical SMILES for 7-(1-methylimidazol-4-yl)sulfonyl-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane is CC(C)CN1C2COCC1CN(S(=O)(=O)c1cn(C)cn1)C2.
What is the InChIKey of 7-(1-methylimidazol-4-yl)sulfonyl-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane?
The InChIKey is VWTOMUWDQQVRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O3S/c1-11(2)4-18-12-5-17(6-13(18)9-21-8-12)22(19,20)14-7-16(3)10-15-14/h7,10-13H,4-6,8-9H2,1-3H3.
What are the key properties of 7-(1-methylimidazol-4-yl)sulfonyl-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane?
7-(1-methylimidazol-4-yl)sulfonyl-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane has a molecular weight of 328.44 g/mol, XLogP of 0.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-methylimidazol-4-yl)sulfonyl-9-(2-methylpropyl)-3-oxa-7,9-diazabicyclo[3.3.1]nonane is sourced from PubChem (CID 134071805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).