(1-methylcyclopropyl) 9-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

C25H35FN4O6 — CID 53237760

IUPAC(1-methylcyclopropyl) 9-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC(C)C(=O)N1CCC(Oc2ncnc(OC3C4COCC3CN(C(=O)OC3(C)CC3)C4)c2F)CC1
InChIInChI=1S/C25H35FN4O6/c1-15(2)23(31)29-8-4-18(5-9-29)34-21-19(26)22(28-14-27-21)35-20-16-10-30(11-17(20)13-33-12-16)24(32)36-25(3)6-7-25/h14-18,20H,4-13H2,1-3H3
InChIKeyOUDCVKSIXCNLIO-UHFFFAOYSA-N
MW506.58 g/mol
LogP2.66
Rot. Bonds6

About (1-methylcyclopropyl) 9-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

(1-methylcyclopropyl) 9-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 53237760) has the molecular formula C25H35FN4O6 and a molecular weight of 506.58 g/mol. Its IUPAC name is (1-methylcyclopropyl) 9-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) 9-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID53237760
Molecular FormulaC25H35FN4O6
Molecular Weight506.58 g/mol
Exact Mass506.25
IUPAC Name(1-methylcyclopropyl) 9-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC(C)C(=O)N1CCC(Oc2ncnc(OC3C4COCC3CN(C(=O)OC3(C)CC3)C4)c2F)CC1
InChIInChI=1S/C25H35FN4O6/c1-15(2)23(31)29-8-4-18(5-9-29)34-21-19(26)22(28-14-27-21)35-20-16-10-30(11-17(20)13-33-12-16)24(32)36-25(3)6-7-25/h14-18,20H,4-13H2,1-3H3
InChIKeyOUDCVKSIXCNLIO-UHFFFAOYSA-N
XLogP2.66
TPSA103.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze (1-methylcyclopropyl) 9-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 9-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of (1-methylcyclopropyl) 9-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (CID 53237760) is (1-methylcyclopropyl) 9-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) 9-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) 9-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is CC(C)C(=O)N1CCC(Oc2ncnc(OC3C4COCC3CN(C(=O)OC3(C)CC3)C4)c2F)CC1.
What is the InChIKey of (1-methylcyclopropyl) 9-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is OUDCVKSIXCNLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN4O6/c1-15(2)23(31)29-8-4-18(5-9-29)34-21-19(26)22(28-14-27-21)35-20-16-10-30(11-17(20)13-33-12-16)24(32)36-25(3)6-7-25/h14-18,20H,4-13H2,1-3H3.
What are the key properties of (1-methylcyclopropyl) 9-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
(1-methylcyclopropyl) 9-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 506.58 g/mol, XLogP of 2.66, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 9-[5-fluoro-6-[1-(2-methylpropanoyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 53237760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).