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

C20H22N2O — CID 44550840

IUPAC4-[(1R,5S)-3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile
SMILESCCC1(O)C[C@H]2CC[C@@H](C1)N2c1ccc(C#N)c2ccccc12
InChIInChI=1S/C20H22N2O/c1-2-20(23)11-15-8-9-16(12-20)22(15)19-10-7-14(13-21)17-5-3-4-6-18(17)19/h3-7,10,15-16,23H,2,8-9,11-12H2,1H3/t15-,16+,20?
InChIKeyMUZMLJBHFNWKSQ-NYTJIUQPSA-N
MW306.41 g/mol
LogP3.98
Rot. Bonds2

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

4-[(1R,5S)-3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile (PubChem CID 44550840) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is 4-[(1R,5S)-3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(1R,5S)-3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile
PubChem CID44550840
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name4-[(1R,5S)-3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile
SMILESCCC1(O)C[C@H]2CC[C@@H](C1)N2c1ccc(C#N)c2ccccc12
InChIInChI=1S/C20H22N2O/c1-2-20(23)11-15-8-9-16(12-20)22(15)19-10-7-14(13-21)17-5-3-4-6-18(17)19/h3-7,10,15-16,23H,2,8-9,11-12H2,1H3/t15-,16+,20?
InChIKeyMUZMLJBHFNWKSQ-NYTJIUQPSA-N
XLogP3.98
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5S)-3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(1R,5S)-3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile (CID 44550840) is 4-[(1R,5S)-3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(1R,5S)-3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(1R,5S)-3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile is CCC1(O)C[C@H]2CC[C@@H](C1)N2c1ccc(C#N)c2ccccc12.
What is the InChIKey of 4-[(1R,5S)-3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile?
The InChIKey is MUZMLJBHFNWKSQ-NYTJIUQPSA-N. The full InChI is InChI=1S/C20H22N2O/c1-2-20(23)11-15-8-9-16(12-20)22(15)19-10-7-14(13-21)17-5-3-4-6-18(17)19/h3-7,10,15-16,23H,2,8-9,11-12H2,1H3/t15-,16+,20?.
What are the key properties of 4-[(1R,5S)-3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile?
4-[(1R,5S)-3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile has a molecular weight of 306.41 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,5S)-3-ethyl-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 44550840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).