tert-butyl N-[(3R)-1-[2-(4-cyanophenyl)indolizin-8-yl]piperidin-3-yl]carbamate

C25H28N4O2 — CID 174361144

IUPACtert-butyl N-[(3R)-1-[2-(4-cyanophenyl)indolizin-8-yl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2cccn3cc(-c4ccc(C#N)cc4)cc23)C1
InChIInChI=1S/C25H28N4O2/c1-25(2,3)31-24(30)27-21-6-4-12-29(17-21)22-7-5-13-28-16-20(14-23(22)28)19-10-8-18(15-26)9-11-19/h5,7-11,13-14,16,21H,4,6,12,17H2,1-3H3,(H,27,30)/t21-/m1/s1
InChIKeyDTOGAOQRNNSVBU-OAQYLSRUSA-N
MW416.53 g/mol
LogP4.97
Rot. Bonds3

About tert-butyl N-[(3R)-1-[2-(4-cyanophenyl)indolizin-8-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[2-(4-cyanophenyl)indolizin-8-yl]piperidin-3-yl]carbamate (PubChem CID 174361144) has the molecular formula C25H28N4O2 and a molecular weight of 416.53 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[2-(4-cyanophenyl)indolizin-8-yl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[2-(4-cyanophenyl)indolizin-8-yl]piperidin-3-yl]carbamate
PubChem CID174361144
Molecular FormulaC25H28N4O2
Molecular Weight416.53 g/mol
Exact Mass416.22
IUPAC Nametert-butyl N-[(3R)-1-[2-(4-cyanophenyl)indolizin-8-yl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(c2cccn3cc(-c4ccc(C#N)cc4)cc23)C1
InChIInChI=1S/C25H28N4O2/c1-25(2,3)31-24(30)27-21-6-4-12-29(17-21)22-7-5-13-28-16-20(14-23(22)28)19-10-8-18(15-26)9-11-19/h5,7-11,13-14,16,21H,4,6,12,17H2,1-3H3,(H,27,30)/t21-/m1/s1
InChIKeyDTOGAOQRNNSVBU-OAQYLSRUSA-N
XLogP4.97
TPSA69.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-(5-cyano-2-nitrophenyl)piperidin-3-yl]carbamate
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CID 51122186
tert-butyl N-[(3R)-1-[1-[(4-cyanophenyl)methyl]-3-methyl-2-oxoimidazo[4,5-b]pyridin-7-yl]piperidin-3-yl]carbamate
CID 70975625
tert-butyl N-[1-[2-cyano-4-(4-fluorophenyl)phenyl]pyrrolidin-3-yl]carbamate
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tert-butyl N-[(3S)-1-[2-[4-(4-cyanophenyl)phenoxy]ethyl]pyrrolidin-3-yl]carbamate
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tert-butyl N-[(3S)-1-(2-isothiocyanatophenyl)piperidin-3-yl]carbamate
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tert-butyl N-[(3R)-1-(2-nitrophenyl)piperidin-3-yl]carbamate
CID 124584950
tert-butyl N-[(3R)-1-(3-cyano-2-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 168826976
tert-butyl N-[(3R)-1-(3-cyanophenyl)sulfonylpiperidin-3-yl]carbamate
CID 170855227
tert-butyl N-[(3S)-1-(6-pyrimidin-2-ylquinolin-4-yl)piperidin-3-yl]carbamate
CID 123553559
tert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate
CID 133380847
tert-butyl N-[(3S)-1-(3-thiocyanato-4-pyridinyl)piperidin-3-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[2-(4-cyanophenyl)indolizin-8-yl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[2-(4-cyanophenyl)indolizin-8-yl]piperidin-3-yl]carbamate (CID 174361144) is tert-butyl N-[(3R)-1-[2-(4-cyanophenyl)indolizin-8-yl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[2-(4-cyanophenyl)indolizin-8-yl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[2-(4-cyanophenyl)indolizin-8-yl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCN(c2cccn3cc(-c4ccc(C#N)cc4)cc23)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[2-(4-cyanophenyl)indolizin-8-yl]piperidin-3-yl]carbamate?
The InChIKey is DTOGAOQRNNSVBU-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H28N4O2/c1-25(2,3)31-24(30)27-21-6-4-12-29(17-21)22-7-5-13-28-16-20(14-23(22)28)19-10-8-18(15-26)9-11-19/h5,7-11,13-14,16,21H,4,6,12,17H2,1-3H3,(H,27,30)/t21-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[2-(4-cyanophenyl)indolizin-8-yl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[2-(4-cyanophenyl)indolizin-8-yl]piperidin-3-yl]carbamate has a molecular weight of 416.53 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[2-(4-cyanophenyl)indolizin-8-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 174361144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).