tert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[5-methyl-6-[(2-phenyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C50H59ClN8O8 — CID 158465697

IUPACtert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[5-methyl-6-[(2-phenyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1c(Oc2cccnc2-c2ccccc2)ncnc1OC1CC2CCC(C1)N2C(=O)OC(C)(C)C.Cc1c(Oc2cccnc2Cl)ncnc1OC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C28H32N4O4.C22H27ClN4O4/c1-18-25(34-22-15-20-12-13-21(16-22)32(20)27(33)36-28(2,3)4)30-17-31-26(18)35-23-11-8-14-29-24(23)19-9-6-5-7-10-19;1-13-19(25-12-26-20(13)30-17-6-5-9-24-18(17)23)29-16-10-14-7-8-15(11-16)27(14)21(28)31-22(2,3)4/h5-11,14,17,20-22H,12-13,15-16H2,1-4H3;5-6,9,12,14-16H,7-8,10-11H2,1-4H3
InChIKeyHFSKYWOJAUGLAE-UHFFFAOYSA-N
MW935.52 g/mol
LogP10.88
Rot. Bonds9

About tert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[5-methyl-6-[(2-phenyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[5-methyl-6-[(2-phenyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 158465697) has the molecular formula C50H59ClN8O8 and a molecular weight of 935.52 g/mol. Its IUPAC name is tert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[5-methyl-6-[(2-phenyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[5-methyl-6-[(2-phenyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID158465697
Molecular FormulaC50H59ClN8O8
Molecular Weight935.52 g/mol
Exact Mass934.41
IUPAC Nametert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[5-methyl-6-[(2-phenyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1c(Oc2cccnc2-c2ccccc2)ncnc1OC1CC2CCC(C1)N2C(=O)OC(C)(C)C.Cc1c(Oc2cccnc2Cl)ncnc1OC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C28H32N4O4.C22H27ClN4O4/c1-18-25(34-22-15-20-12-13-21(16-22)32(20)27(33)36-28(2,3)4)30-17-31-26(18)35-23-11-8-14-29-24(23)19-9-6-5-7-10-19;1-13-19(25-12-26-20(13)30-17-6-5-9-24-18(17)23)29-16-10-14-7-8-15(11-16)27(14)21(28)31-22(2,3)4/h5-11,14,17,20-22H,12-13,15-16H2,1-4H3;5-6,9,12,14-16H,7-8,10-11H2,1-4H3
InChIKeyHFSKYWOJAUGLAE-UHFFFAOYSA-N
XLogP10.88
TPSA173.34 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.52
LogP ≤ 510.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[5-methyl-6-[(2-phenyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[5-methyl-6-[(2-phenyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[5-methyl-6-[(2-phenyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 158465697) is tert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[5-methyl-6-[(2-phenyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[5-methyl-6-[(2-phenyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[5-methyl-6-[(2-phenyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1c(Oc2cccnc2-c2ccccc2)ncnc1OC1CC2CCC(C1)N2C(=O)OC(C)(C)C.Cc1c(Oc2cccnc2Cl)ncnc1OC1CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[5-methyl-6-[(2-phenyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is HFSKYWOJAUGLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4.C22H27ClN4O4/c1-18-25(34-22-15-20-12-13-21(16-22)32(20)27(33)36-28(2,3)4)30-17-31-26(18)35-23-11-8-14-29-24(23)19-9-6-5-7-10-19;1-13-19(25-12-26-20(13)30-17-6-5-9-24-18(17)23)29-16-10-14-7-8-15(11-16)27(14)21(28)31-22(2,3)4/h5-11,14,17,20-22H,12-13,15-16H2,1-4H3;5-6,9,12,14-16H,7-8,10-11H2,1-4H3.
What are the key properties of tert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[5-methyl-6-[(2-phenyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[5-methyl-6-[(2-phenyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 935.52 g/mol, XLogP of 10.88, 9 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[6-[(2-chloro-3-pyridinyl)oxy]-5-methylpyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate;tert-butyl 3-[5-methyl-6-[(2-phenyl-3-pyridinyl)oxy]pyrimidin-4-yl]oxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 158465697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).