4-[(1R,5S)-3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile

C19H20N2O2 — CID 44550717

IUPAC4-[(1R,5S)-3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile
SMILESN#Cc1ccc(N2[C@@H]3CC[C@H]2CC(O)(CO)C3)c2ccccc12
InChIInChI=1S/C19H20N2O2/c20-11-13-5-8-18(17-4-2-1-3-16(13)17)21-14-6-7-15(21)10-19(23,9-14)12-22/h1-5,8,14-15,22-23H,6-7,9-10,12H2/t14-,15+,19?
InChIKeyADUDMEZCLKHPSP-RTHVDDQRSA-N
MW308.38 g/mol
LogP2.57
Rot. Bonds2

About 4-[(1R,5S)-3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile

4-[(1R,5S)-3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile (PubChem CID 44550717) has the molecular formula C19H20N2O2 and a molecular weight of 308.38 g/mol. Its IUPAC name is 4-[(1R,5S)-3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(1R,5S)-3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile
PubChem CID44550717
Molecular FormulaC19H20N2O2
Molecular Weight308.38 g/mol
Exact Mass308.15
IUPAC Name4-[(1R,5S)-3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile
SMILESN#Cc1ccc(N2[C@@H]3CC[C@H]2CC(O)(CO)C3)c2ccccc12
InChIInChI=1S/C19H20N2O2/c20-11-13-5-8-18(17-4-2-1-3-16(13)17)21-14-6-7-15(21)10-19(23,9-14)12-22/h1-5,8,14-15,22-23H,6-7,9-10,12H2/t14-,15+,19?
InChIKeyADUDMEZCLKHPSP-RTHVDDQRSA-N
XLogP2.57
TPSA67.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5S)-3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(1R,5S)-3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile (CID 44550717) is 4-[(1R,5S)-3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(1R,5S)-3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(1R,5S)-3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile is N#Cc1ccc(N2[C@@H]3CC[C@H]2CC(O)(CO)C3)c2ccccc12.
What is the InChIKey of 4-[(1R,5S)-3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile?
The InChIKey is ADUDMEZCLKHPSP-RTHVDDQRSA-N. The full InChI is InChI=1S/C19H20N2O2/c20-11-13-5-8-18(17-4-2-1-3-16(13)17)21-14-6-7-15(21)10-19(23,9-14)12-22/h1-5,8,14-15,22-23H,6-7,9-10,12H2/t14-,15+,19?.
What are the key properties of 4-[(1R,5S)-3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile?
4-[(1R,5S)-3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile has a molecular weight of 308.38 g/mol, XLogP of 2.57, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,5S)-3-hydroxy-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 44550717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).