tert-butyl 5-[(pyridin-3-ylmethylcarbamoylamino)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate

C21H32N4O3 — CID 162502080

IUPACtert-butyl 5-[(pyridin-3-ylmethylcarbamoylamino)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC(CNC(=O)NCc3cccnc3)CC2C1
InChIInChI=1S/C21H32N4O3/c1-21(2,3)28-20(27)25-13-17-7-6-15(9-18(17)14-25)11-23-19(26)24-12-16-5-4-8-22-10-16/h4-5,8,10,15,17-18H,6-7,9,11-14H2,1-3H3,(H2,23,24,26)
InChIKeySSGREYLXACYDLJ-UHFFFAOYSA-N
MW388.51 g/mol
LogP3.16
Rot. Bonds4

About tert-butyl 5-[(pyridin-3-ylmethylcarbamoylamino)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate

tert-butyl 5-[(pyridin-3-ylmethylcarbamoylamino)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate (PubChem CID 162502080) has the molecular formula C21H32N4O3 and a molecular weight of 388.51 g/mol. Its IUPAC name is tert-butyl 5-[(pyridin-3-ylmethylcarbamoylamino)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(pyridin-3-ylmethylcarbamoylamino)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
PubChem CID162502080
Molecular FormulaC21H32N4O3
Molecular Weight388.51 g/mol
Exact Mass388.25
IUPAC Nametert-butyl 5-[(pyridin-3-ylmethylcarbamoylamino)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCC(CNC(=O)NCc3cccnc3)CC2C1
InChIInChI=1S/C21H32N4O3/c1-21(2,3)28-20(27)25-13-17-7-6-15(9-18(17)14-25)11-23-19(26)24-12-16-5-4-8-22-10-16/h4-5,8,10,15,17-18H,6-7,9,11-14H2,1-3H3,(H2,23,24,26)
InChIKeySSGREYLXACYDLJ-UHFFFAOYSA-N
XLogP3.16
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5-[(pyridin-3-ylmethylcarbamoylamino)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(pyridin-3-ylmethylamino)pyrrolidine-1-carboxylate
CID 71629688
tert-butyl 4-(pyridin-3-ylmethylamino)piperidine-1-carboxylate
CID 2761049
tert-butyl (3aR,6aS)-5-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 162501997
1-[[(3S)-1-(2-phenylethyl)pyrrolidin-3-yl]methyl]-3-(pyridin-3-ylmethyl)urea
CID 95570929
tert-butyl 3-[3-[6-(pyridin-3-ylmethylcarbamoylamino)hexyl]-2,3-dihydroindol-1-yl]azetidine-1-carboxylate
CID 71144252
tert-butyl (3S)-3-(2-pyridin-3-ylethylcarbamoylamino)pyrrolidine-1-carboxylate
CID 96516606
tert-butyl 3-[(benzylamino)methyl]azetidine-1-carboxylate
CID 53415255
tert-butyl (3R)-3-[methyl(pyridin-3-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647429
tert-butyl 3-(2-pyridin-3-ylacetyl)pyrrolidine-1-carboxylate
CID 107092081
tert-butyl 4-[2-(pyridin-3-ylmethylcarbamothioylamino)ethyl]piperazine-1-carboxylate
CID 175194066
tert-butyl 3-(pyridin-3-ylmethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 6733317
1-[[6-(cyclopropylmethoxy)-3-pyridinyl]methyl]-3-(pyridin-3-ylmethyl)urea
CID 60610661

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(pyridin-3-ylmethylcarbamoylamino)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
The IUPAC name of tert-butyl 5-[(pyridin-3-ylmethylcarbamoylamino)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate (CID 162502080) is tert-butyl 5-[(pyridin-3-ylmethylcarbamoylamino)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-[(pyridin-3-ylmethylcarbamoylamino)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
The canonical SMILES for tert-butyl 5-[(pyridin-3-ylmethylcarbamoylamino)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate is CC(C)(C)OC(=O)N1CC2CCC(CNC(=O)NCc3cccnc3)CC2C1.
What is the InChIKey of tert-butyl 5-[(pyridin-3-ylmethylcarbamoylamino)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
The InChIKey is SSGREYLXACYDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3/c1-21(2,3)28-20(27)25-13-17-7-6-15(9-18(17)14-25)11-23-19(26)24-12-16-5-4-8-22-10-16/h4-5,8,10,15,17-18H,6-7,9,11-14H2,1-3H3,(H2,23,24,26).
What are the key properties of tert-butyl 5-[(pyridin-3-ylmethylcarbamoylamino)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate?
tert-butyl 5-[(pyridin-3-ylmethylcarbamoylamino)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate has a molecular weight of 388.51 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(pyridin-3-ylmethylcarbamoylamino)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate is sourced from PubChem (CID 162502080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).