1-[2-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]pyrimidin-4-yl]piperidin-4-ol

C23H30N4O2 — CID 165418204

IUPAC1-[2-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]pyrimidin-4-yl]piperidin-4-ol
SMILESOC[C@@]1(Cc2ccccc2)C[C@H]2CC[C@@H]1N2c1nccc(N2CCC(O)CC2)n1
InChIInChI=1S/C23H30N4O2/c28-16-23(14-17-4-2-1-3-5-17)15-18-6-7-20(23)27(18)22-24-11-8-21(25-22)26-12-9-19(29)10-13-26/h1-5,8,11,18-20,28-29H,6-7,9-10,12-16H2/t18-,20+,23-/m1/s1
InChIKeyNXBAXZIUHMZAGU-QMHWCDLVSA-N
MW394.52 g/mol
LogP2.40
Rot. Bonds5

About 1-[2-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]pyrimidin-4-yl]piperidin-4-ol

1-[2-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]pyrimidin-4-yl]piperidin-4-ol (PubChem CID 165418204) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is 1-[2-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]pyrimidin-4-yl]piperidin-4-ol.

Molecular Properties

Compound Name1-[2-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]pyrimidin-4-yl]piperidin-4-ol
PubChem CID165418204
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC Name1-[2-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]pyrimidin-4-yl]piperidin-4-ol
SMILESOC[C@@]1(Cc2ccccc2)C[C@H]2CC[C@@H]1N2c1nccc(N2CCC(O)CC2)n1
InChIInChI=1S/C23H30N4O2/c28-16-23(14-17-4-2-1-3-5-17)15-18-6-7-20(23)27(18)22-24-11-8-21(25-22)26-12-9-19(29)10-13-26/h1-5,8,11,18-20,28-29H,6-7,9-10,12-16H2/t18-,20+,23-/m1/s1
InChIKeyNXBAXZIUHMZAGU-QMHWCDLVSA-N
XLogP2.40
TPSA72.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(2-propan-2-ylpyrimidin-4-yl)methanone
CID 154567499
(2-amino-4-pyridinyl)-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 166624419
[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-piperidin-1-ylphenyl)methanone
CID 146038833
1-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-4-phenoxybutan-1-one
CID 164694763
[(1S,2S,4R)-2-benzyl-7-(5-chloro-2-pyridinyl)-7-azabicyclo[2.2.1]heptan-2-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 135116999
[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-(4-methoxy-2-pyridinyl)methanone
CID 146043002
(3R)-1-[2-[4-(2-phenylethyl)piperazin-1-yl]pyrimidin-4-yl]pyrrolidin-3-ol
CID 95128882
[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-[2-(1H-imidazol-2-yl)phenyl]methanone
CID 164693903
2-(4-benzylpiperidin-1-yl)-4-pyrrolidin-1-ylpyrimidine
CID 112883873
[(1S,2S,4R)-2-benzyl-7-[(1-ethylpyrazol-3-yl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol
CID 165422531
1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-3-pyridin-3-ylpropan-1-one
CID 146039401
[(1R,2R,4S)-2-benzyl-7-[(3,5-dimethoxyphenyl)methyl]-7-azabicyclo[2.2.1]heptan-2-yl]methanol
CID 146044423

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]pyrimidin-4-yl]piperidin-4-ol?
The IUPAC name of 1-[2-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]pyrimidin-4-yl]piperidin-4-ol (CID 165418204) is 1-[2-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]pyrimidin-4-yl]piperidin-4-ol.
What is the SMILES notation for 1-[2-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]pyrimidin-4-yl]piperidin-4-ol?
The canonical SMILES for 1-[2-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]pyrimidin-4-yl]piperidin-4-ol is OC[C@@]1(Cc2ccccc2)C[C@H]2CC[C@@H]1N2c1nccc(N2CCC(O)CC2)n1.
What is the InChIKey of 1-[2-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]pyrimidin-4-yl]piperidin-4-ol?
The InChIKey is NXBAXZIUHMZAGU-QMHWCDLVSA-N. The full InChI is InChI=1S/C23H30N4O2/c28-16-23(14-17-4-2-1-3-5-17)15-18-6-7-20(23)27(18)22-24-11-8-21(25-22)26-12-9-19(29)10-13-26/h1-5,8,11,18-20,28-29H,6-7,9-10,12-16H2/t18-,20+,23-/m1/s1.
What are the key properties of 1-[2-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]pyrimidin-4-yl]piperidin-4-ol?
1-[2-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]pyrimidin-4-yl]piperidin-4-ol has a molecular weight of 394.52 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]pyrimidin-4-yl]piperidin-4-ol is sourced from PubChem (CID 165418204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).