(1-methylcyclopropyl) 9-[6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

C24H33FN4O7S — CID 53237990

IUPAC(1-methylcyclopropyl) 9-[6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(OC3CCN(S(=O)(=O)C4CC4)CC3)c2F)CC1
InChIInChI=1S/C24H33FN4O7S/c1-24(6-7-24)36-23(30)28-10-15-12-33-13-16(11-28)20(15)35-22-19(25)21(26-14-27-22)34-17-4-8-29(9-5-17)37(31,32)18-2-3-18/h14-18,20H,2-13H2,1H3
InChIKeyUQAUCXWZOXGSMA-UHFFFAOYSA-N
MW540.61 g/mol
LogP1.97
Rot. Bonds7

About (1-methylcyclopropyl) 9-[6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

(1-methylcyclopropyl) 9-[6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 53237990) has the molecular formula C24H33FN4O7S and a molecular weight of 540.61 g/mol. Its IUPAC name is (1-methylcyclopropyl) 9-[6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) 9-[6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID53237990
Molecular FormulaC24H33FN4O7S
Molecular Weight540.61 g/mol
Exact Mass540.21
IUPAC Name(1-methylcyclopropyl) 9-[6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(OC3CCN(S(=O)(=O)C4CC4)CC3)c2F)CC1
InChIInChI=1S/C24H33FN4O7S/c1-24(6-7-24)36-23(30)28-10-15-12-33-13-16(11-28)20(15)35-22-19(25)21(26-14-27-22)34-17-4-8-29(9-5-17)37(31,32)18-2-3-18/h14-18,20H,2-13H2,1H3
InChIKeyUQAUCXWZOXGSMA-UHFFFAOYSA-N
XLogP1.97
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.61
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (1-methylcyclopropyl) 9-[6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 9-[6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of (1-methylcyclopropyl) 9-[6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (CID 53237990) is (1-methylcyclopropyl) 9-[6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) 9-[6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) 9-[6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is CC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(OC3CCN(S(=O)(=O)C4CC4)CC3)c2F)CC1.
What is the InChIKey of (1-methylcyclopropyl) 9-[6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is UQAUCXWZOXGSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33FN4O7S/c1-24(6-7-24)36-23(30)28-10-15-12-33-13-16(11-28)20(15)35-22-19(25)21(26-14-27-22)34-17-4-8-29(9-5-17)37(31,32)18-2-3-18/h14-18,20H,2-13H2,1H3.
What are the key properties of (1-methylcyclopropyl) 9-[6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
(1-methylcyclopropyl) 9-[6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 540.61 g/mol, XLogP of 1.97, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 9-[6-(1-cyclopropylsulfonylpiperidin-4-yl)oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 53237990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).