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

C29H33N5O2 — CID 40777298

IUPAC[(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
SMILESO=C(Nc1ccccc1)OC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(C2CCCC2)nc(-c2ccncc2)n1
InChIInChI=1S/C29H33N5O2/c35-29(31-23-8-2-1-3-9-23)36-19-24-16-22-12-15-34(24)18-25(22)27-17-26(20-6-4-5-7-20)32-28(33-27)21-10-13-30-14-11-21/h1-3,8-11,13-14,17,20,22,24-25H,4-7,12,15-16,18-19H2,(H,31,35)/t22-,24+,25-/m0/s1
InChIKeyKPFFRYHKTSZOMW-CAOCKLPOSA-N
MW483.62 g/mol
LogP5.62
Rot. Bonds6

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

[(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate (PubChem CID 40777298) has the molecular formula C29H33N5O2 and a molecular weight of 483.62 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate.

Molecular Properties

Compound Name[(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
PubChem CID40777298
Molecular FormulaC29H33N5O2
Molecular Weight483.62 g/mol
Exact Mass483.26
IUPAC Name[(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate
SMILESO=C(Nc1ccccc1)OC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(C2CCCC2)nc(-c2ccncc2)n1
InChIInChI=1S/C29H33N5O2/c35-29(31-23-8-2-1-3-9-23)36-19-24-16-22-12-15-34(24)18-25(22)27-17-26(20-6-4-5-7-20)32-28(33-27)21-10-13-30-14-11-21/h1-3,8-11,13-14,17,20,22,24-25H,4-7,12,15-16,18-19H2,(H,31,35)/t22-,24+,25-/m0/s1
InChIKeyKPFFRYHKTSZOMW-CAOCKLPOSA-N
XLogP5.62
TPSA80.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.62
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate?
The IUPAC name of [(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate (CID 40777298) is [(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate.
What is the SMILES notation for [(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate?
The canonical SMILES for [(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate is O=C(Nc1ccccc1)OC[C@H]1C[C@@H]2CCN1C[C@@H]2c1cc(C2CCCC2)nc(-c2ccncc2)n1.
What is the InChIKey of [(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate?
The InChIKey is KPFFRYHKTSZOMW-CAOCKLPOSA-N. The full InChI is InChI=1S/C29H33N5O2/c35-29(31-23-8-2-1-3-9-23)36-19-24-16-22-12-15-34(24)18-25(22)27-17-26(20-6-4-5-7-20)32-28(33-27)21-10-13-30-14-11-21/h1-3,8-11,13-14,17,20,22,24-25H,4-7,12,15-16,18-19H2,(H,31,35)/t22-,24+,25-/m0/s1.
What are the key properties of [(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate?
[(2R,4S,5R)-5-(6-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate has a molecular weight of 483.62 g/mol, XLogP of 5.62, 6 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-cyclopentyl-2-pyridin-4-ylpyrimidin-4-yl)-1-azabicyclo[2.2.2]octan-2-yl]methyl N-phenylcarbamate is sourced from PubChem (CID 40777298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).