tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C28H32N8O4 — CID 89471765

IUPACtert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOc1ncc(-c2cn(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4[C@H]5CC[C@H](C5)N4C(=O)OC(C)(C)C)cc3)nn2)cn1
InChIInChI=1S/C28H32N8O4/c1-28(2,3)40-27(38)36-22-10-7-18(12-22)24(36)25(37)32-20(13-29)11-17-5-8-21(9-6-17)35-16-23(33-34-35)19-14-30-26(39-4)31-15-19/h5-6,8-9,14-16,18,20,22,24H,7,10-12H2,1-4H3,(H,32,37)/t18-,20-,22+,24-/m0/s1
InChIKeyPNIJUFZZERWIAL-UXEORXRVSA-N
MW544.62 g/mol
LogP3.07
Rot. Bonds7

About tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 89471765) has the molecular formula C28H32N8O4 and a molecular weight of 544.62 g/mol. Its IUPAC name is tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID89471765
Molecular FormulaC28H32N8O4
Molecular Weight544.62 g/mol
Exact Mass544.25
IUPAC Nametert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCOc1ncc(-c2cn(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4[C@H]5CC[C@H](C5)N4C(=O)OC(C)(C)C)cc3)nn2)cn1
InChIInChI=1S/C28H32N8O4/c1-28(2,3)40-27(38)36-22-10-7-18(12-22)24(36)25(37)32-20(13-29)11-17-5-8-21(9-6-17)35-16-23(33-34-35)19-14-30-26(39-4)31-15-19/h5-6,8-9,14-16,18,20,22,24H,7,10-12H2,1-4H3,(H,32,37)/t18-,20-,22+,24-/m0/s1
InChIKeyPNIJUFZZERWIAL-UXEORXRVSA-N
XLogP3.07
TPSA148.15 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.62
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 89471765) is tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is COc1ncc(-c2cn(-c3ccc(C[C@@H](C#N)NC(=O)[C@@H]4[C@H]5CC[C@H](C5)N4C(=O)OC(C)(C)C)cc3)nn2)cn1.
What is the InChIKey of tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is PNIJUFZZERWIAL-UXEORXRVSA-N. The full InChI is InChI=1S/C28H32N8O4/c1-28(2,3)40-27(38)36-22-10-7-18(12-22)24(36)25(37)32-20(13-29)11-17-5-8-21(9-6-17)35-16-23(33-34-35)19-14-30-26(39-4)31-15-19/h5-6,8-9,14-16,18,20,22,24H,7,10-12H2,1-4H3,(H,32,37)/t18-,20-,22+,24-/m0/s1.
What are the key properties of tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 544.62 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,4S)-3-[[(1S)-1-cyano-2-[4-[4-(2-methoxypyrimidin-5-yl)triazol-1-yl]phenyl]ethyl]carbamoyl]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 89471765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).