tert-butyl (3aS,6aR)-2-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C27H32N6O2 — CID 58547072

IUPACtert-butyl (3aS,6aR)-2-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CN(c3nccnc3C3CN(c4ccc5ccccc5n4)C3)C[C@@H]2C1
InChIInChI=1S/C27H32N6O2/c1-27(2,3)35-26(34)33-14-19-12-32(13-20(19)15-33)25-24(28-10-11-29-25)21-16-31(17-21)23-9-8-18-6-4-5-7-22(18)30-23/h4-11,19-21H,12-17H2,1-3H3/t19-,20+
InChIKeyJXRJMQILVQDVKJ-BGYRXZFFSA-N
MW472.59 g/mol
LogP3.93
Rot. Bonds3

About tert-butyl (3aS,6aR)-2-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

tert-butyl (3aS,6aR)-2-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 58547072) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is tert-butyl (3aS,6aR)-2-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6aR)-2-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID58547072
Molecular FormulaC27H32N6O2
Molecular Weight472.59 g/mol
Exact Mass472.26
IUPAC Nametert-butyl (3aS,6aR)-2-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CN(c3nccnc3C3CN(c4ccc5ccccc5n4)C3)C[C@@H]2C1
InChIInChI=1S/C27H32N6O2/c1-27(2,3)35-26(34)33-14-19-12-32(13-20(19)15-33)25-24(28-10-11-29-25)21-16-31(17-21)23-9-8-18-6-4-5-7-22(18)30-23/h4-11,19-21H,12-17H2,1-3H3/t19-,20+
InChIKeyJXRJMQILVQDVKJ-BGYRXZFFSA-N
XLogP3.93
TPSA74.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (3aS,6aR)-2-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6aR)-2-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aS,6aR)-2-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 58547072) is tert-butyl (3aS,6aR)-2-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6aR)-2-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aS,6aR)-2-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2CN(c3nccnc3C3CN(c4ccc5ccccc5n4)C3)C[C@@H]2C1.
What is the InChIKey of tert-butyl (3aS,6aR)-2-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is JXRJMQILVQDVKJ-BGYRXZFFSA-N. The full InChI is InChI=1S/C27H32N6O2/c1-27(2,3)35-26(34)33-14-19-12-32(13-20(19)15-33)25-24(28-10-11-29-25)21-16-31(17-21)23-9-8-18-6-4-5-7-22(18)30-23/h4-11,19-21H,12-17H2,1-3H3/t19-,20+.
What are the key properties of tert-butyl (3aS,6aR)-2-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
tert-butyl (3aS,6aR)-2-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 472.59 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6aR)-2-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 58547072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).