3-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6-methyl-1H-pyridin-2-one

C21H24N2O3 — CID 165419649

IUPAC3-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6-methyl-1H-pyridin-2-one
SMILESCc1ccc(C(=O)N2[C@@H]3CC[C@H]2[C@](CO)(Cc2ccccc2)C3)c(=O)[nH]1
InChIInChI=1S/C21H24N2O3/c1-14-7-9-17(19(25)22-14)20(26)23-16-8-10-18(23)21(12-16,13-24)11-15-5-3-2-4-6-15/h2-7,9,16,18,24H,8,10-13H2,1H3,(H,22,25)/t16-,18+,21-/m1/s1
InChIKeyZEVVEUKPWDPNJX-PLMTUMEDSA-N
MW352.43 g/mol
LogP2.28
Rot. Bonds4

About 3-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6-methyl-1H-pyridin-2-one

3-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6-methyl-1H-pyridin-2-one (PubChem CID 165419649) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 3-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6-methyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6-methyl-1H-pyridin-2-one
PubChem CID165419649
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name3-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6-methyl-1H-pyridin-2-one
SMILESCc1ccc(C(=O)N2[C@@H]3CC[C@H]2[C@](CO)(Cc2ccccc2)C3)c(=O)[nH]1
InChIInChI=1S/C21H24N2O3/c1-14-7-9-17(19(25)22-14)20(26)23-16-8-10-18(23)21(12-16,13-24)11-15-5-3-2-4-6-15/h2-7,9,16,18,24H,8,10-13H2,1H3,(H,22,25)/t16-,18+,21-/m1/s1
InChIKeyZEVVEUKPWDPNJX-PLMTUMEDSA-N
XLogP2.28
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6-methyl-1H-pyridin-2-one?
The IUPAC name of 3-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6-methyl-1H-pyridin-2-one (CID 165419649) is 3-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6-methyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6-methyl-1H-pyridin-2-one?
The canonical SMILES for 3-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6-methyl-1H-pyridin-2-one is Cc1ccc(C(=O)N2[C@@H]3CC[C@H]2[C@](CO)(Cc2ccccc2)C3)c(=O)[nH]1.
What is the InChIKey of 3-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6-methyl-1H-pyridin-2-one?
The InChIKey is ZEVVEUKPWDPNJX-PLMTUMEDSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-14-7-9-17(19(25)22-14)20(26)23-16-8-10-18(23)21(12-16,13-24)11-15-5-3-2-4-6-15/h2-7,9,16,18,24H,8,10-13H2,1H3,(H,22,25)/t16-,18+,21-/m1/s1.
What are the key properties of 3-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6-methyl-1H-pyridin-2-one?
3-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6-methyl-1H-pyridin-2-one has a molecular weight of 352.43 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,4R)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptane-7-carbonyl]-6-methyl-1H-pyridin-2-one is sourced from PubChem (CID 165419649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).