tert-butyl (1S,5S)-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C23H30N4O4 — CID 54585570

IUPACtert-butyl (1S,5S)-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1ncccc1Oc1ncnc(OC2C[C@@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C23H30N4O4/c1-14-20(25-13-26-21(14)30-19-7-6-10-24-15(19)2)29-18-11-16-8-9-17(12-18)27(16)22(28)31-23(3,4)5/h6-7,10,13,16-18H,8-9,11-12H2,1-5H3/t16-,17-/m0/s1
InChIKeyYKEGUYTXACKXKS-IRXDYDNUSA-N
MW426.52 g/mol
LogP4.59
Rot. Bonds4

About tert-butyl (1S,5S)-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5S)-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 54585570) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is tert-butyl (1S,5S)-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5S)-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID54585570
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Nametert-butyl (1S,5S)-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1ncccc1Oc1ncnc(OC2C[C@@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)c1C
InChIInChI=1S/C23H30N4O4/c1-14-20(25-13-26-21(14)30-19-7-6-10-24-15(19)2)29-18-11-16-8-9-17(12-18)27(16)22(28)31-23(3,4)5/h6-7,10,13,16-18H,8-9,11-12H2,1-5H3/t16-,17-/m0/s1
InChIKeyYKEGUYTXACKXKS-IRXDYDNUSA-N
XLogP4.59
TPSA86.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5S)-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,5S)-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 54585570) is tert-butyl (1S,5S)-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5S)-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5S)-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1ncccc1Oc1ncnc(OC2C[C@@H]3CC[C@@H](C2)N3C(=O)OC(C)(C)C)c1C.
What is the InChIKey of tert-butyl (1S,5S)-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is YKEGUYTXACKXKS-IRXDYDNUSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-14-20(25-13-26-21(14)30-19-7-6-10-24-15(19)2)29-18-11-16-8-9-17(12-18)27(16)22(28)31-23(3,4)5/h6-7,10,13,16-18H,8-9,11-12H2,1-5H3/t16-,17-/m0/s1.
What are the key properties of tert-butyl (1S,5S)-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5S)-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 426.52 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5S)-3-[5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 54585570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).