[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate

C26H37N5O2 — CID 40776890

IUPAC[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate
SMILESCCCNC(=O)OC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(C(CC)CC)nc(-c2ccncc2)n1
InChIInChI=1S/C26H37N5O2/c1-4-10-28-26(32)33-17-21-14-20-9-13-31(21)16-22(20)24-15-23(18(5-2)6-3)29-25(30-24)19-7-11-27-12-8-19/h7-8,11-12,15,18,20-22H,4-6,9-10,13-14,16-17H2,1-3H3,(H,28,32)/t20-,21+,22-/m0/s1
InChIKeySKYPPTVOIWRULB-BDTNDASRSA-N
MW451.62 g/mol
LogP4.76
Rot. Bonds9

About [(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate

[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate (PubChem CID 40776890) has the molecular formula C26H37N5O2 and a molecular weight of 451.62 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate.

Molecular Properties

Compound Name[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate
PubChem CID40776890
Molecular FormulaC26H37N5O2
Molecular Weight451.62 g/mol
Exact Mass451.29
IUPAC Name[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate
SMILESCCCNC(=O)OC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(C(CC)CC)nc(-c2ccncc2)n1
InChIInChI=1S/C26H37N5O2/c1-4-10-28-26(32)33-17-21-14-20-9-13-31(21)16-22(20)24-15-23(18(5-2)6-3)29-25(30-24)19-7-11-27-12-8-19/h7-8,11-12,15,18,20-22H,4-6,9-10,13-14,16-17H2,1-3H3,(H,28,32)/t20-,21+,22-/m0/s1
InChIKeySKYPPTVOIWRULB-BDTNDASRSA-N
XLogP4.76
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.62
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate?
The IUPAC name of [(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate (CID 40776890) is [(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate.
What is the SMILES notation for [(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate?
The canonical SMILES for [(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate is CCCNC(=O)OC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(C(CC)CC)nc(-c2ccncc2)n1.
What is the InChIKey of [(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate?
The InChIKey is SKYPPTVOIWRULB-BDTNDASRSA-N. The full InChI is InChI=1S/C26H37N5O2/c1-4-10-28-26(32)33-17-21-14-20-9-13-31(21)16-22(20)24-15-23(18(5-2)6-3)29-25(30-24)19-7-11-27-12-8-19/h7-8,11-12,15,18,20-22H,4-6,9-10,13-14,16-17H2,1-3H3,(H,28,32)/t20-,21+,22-/m0/s1.
What are the key properties of [(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate?
[(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate has a molecular weight of 451.62 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-5-(6-pentan-3-yl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-propylcarbamate is sourced from PubChem (CID 40776890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).