tert-butyl N-[(3R)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate

C25H30N6O2 — CID 54675485

IUPACtert-butyl N-[(3R)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)C1
InChIInChI=1S/C25H30N6O2/c1-25(2,3)33-24(32)28-19-10-13-30(16-19)23-22(26-11-12-27-23)18-14-31(15-18)21-9-8-17-6-4-5-7-20(17)29-21/h4-9,11-12,18-19H,10,13-16H2,1-3H3,(H,28,32)/t19-/m1/s1
InChIKeyIFGNENHYXOMAJX-LJQANCHMSA-N
MW446.56 g/mol
LogP3.73
Rot. Bonds4

About tert-butyl N-[(3R)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate (PubChem CID 54675485) has the molecular formula C25H30N6O2 and a molecular weight of 446.56 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate
PubChem CID54675485
Molecular FormulaC25H30N6O2
Molecular Weight446.56 g/mol
Exact Mass446.24
IUPAC Nametert-butyl N-[(3R)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCN(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)C1
InChIInChI=1S/C25H30N6O2/c1-25(2,3)33-24(32)28-19-10-13-30(16-19)23-22(26-11-12-27-23)18-14-31(15-18)21-9-8-17-6-4-5-7-20(17)29-21/h4-9,11-12,18-19H,10,13-16H2,1-3H3,(H,28,32)/t19-/m1/s1
InChIKeyIFGNENHYXOMAJX-LJQANCHMSA-N
XLogP3.73
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.56
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate (CID 54675485) is tert-butyl N-[(3R)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCN(c2nccnc2C2CN(c3ccc4ccccc4n3)C2)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is IFGNENHYXOMAJX-LJQANCHMSA-N. The full InChI is InChI=1S/C25H30N6O2/c1-25(2,3)33-24(32)28-19-10-13-30(16-19)23-22(26-11-12-27-23)18-14-31(15-18)21-9-8-17-6-4-5-7-20(17)29-21/h4-9,11-12,18-19H,10,13-16H2,1-3H3,(H,28,32)/t19-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 446.56 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[3-(1-quinolin-2-ylazetidin-3-yl)pyrazin-2-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 54675485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).