4-[(1R,5R)-3-hydroxy-3-propan-2-yl-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile

C21H24N2O — CID 45486162

IUPAC4-[(1R,5R)-3-hydroxy-3-propan-2-yl-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile
SMILESCC(C)C1(O)C[C@H]2CC[C@H](C1)N2c1ccc(C#N)c2ccccc12
InChIInChI=1S/C21H24N2O/c1-14(2)21(24)11-16-8-9-17(12-21)23(16)20-10-7-15(13-22)18-5-3-4-6-19(18)20/h3-7,10,14,16-17,24H,8-9,11-12H2,1-2H3/t16-,17-/m1/s1
InChIKeyLHEMVXVTFBTVBC-IAGOWNOFSA-N
MW320.44 g/mol
LogP4.23
Rot. Bonds2

About 4-[(1R,5R)-3-hydroxy-3-propan-2-yl-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile

4-[(1R,5R)-3-hydroxy-3-propan-2-yl-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile (PubChem CID 45486162) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is 4-[(1R,5R)-3-hydroxy-3-propan-2-yl-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[(1R,5R)-3-hydroxy-3-propan-2-yl-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile
PubChem CID45486162
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name4-[(1R,5R)-3-hydroxy-3-propan-2-yl-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile
SMILESCC(C)C1(O)C[C@H]2CC[C@H](C1)N2c1ccc(C#N)c2ccccc12
InChIInChI=1S/C21H24N2O/c1-14(2)21(24)11-16-8-9-17(12-21)23(16)20-10-7-15(13-22)18-5-3-4-6-19(18)20/h3-7,10,14,16-17,24H,8-9,11-12H2,1-2H3/t16-,17-/m1/s1
InChIKeyLHEMVXVTFBTVBC-IAGOWNOFSA-N
XLogP4.23
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile
CID 11624590
[8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] prop-2-enoate
CID 11681510
[8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 2-(diethylamino)acetate;hydrochloride
CID 11640509
4-[3-(furan-2-ylmethylamino)-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile
CID 11710931
1-(4-cyanonaphthalen-1-yl)piperidine-4-carboxamide
CID 11514656
[(1R,5S)-8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3-[3-(dimethylamino)pyrrolidin-1-yl]propanoate
CID 69225681
4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]naphthalene-1-carbonitrile
CID 146320254
4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]naphthalene-1-carbonitrile
CID 91325650
4-(3-aminopyrrolidin-1-yl)naphthalene-1-carbonitrile
CID 23079907
[(1R,5S)-8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3-morpholin-4-ylpropanoate
CID 69225104
5-[1-(4-cyanonaphthalen-1-yl)piperidin-4-yl]-3-methylpentanoic acid
CID 68964276
4-[2-(methoxymethyl)-3-methylpiperidin-1-yl]naphthalene-1-carbonitrile
CID 69020003

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5R)-3-hydroxy-3-propan-2-yl-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[(1R,5R)-3-hydroxy-3-propan-2-yl-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile (CID 45486162) is 4-[(1R,5R)-3-hydroxy-3-propan-2-yl-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[(1R,5R)-3-hydroxy-3-propan-2-yl-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[(1R,5R)-3-hydroxy-3-propan-2-yl-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile is CC(C)C1(O)C[C@H]2CC[C@H](C1)N2c1ccc(C#N)c2ccccc12.
What is the InChIKey of 4-[(1R,5R)-3-hydroxy-3-propan-2-yl-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile?
The InChIKey is LHEMVXVTFBTVBC-IAGOWNOFSA-N. The full InChI is InChI=1S/C21H24N2O/c1-14(2)21(24)11-16-8-9-17(12-21)23(16)20-10-7-15(13-22)18-5-3-4-6-19(18)20/h3-7,10,14,16-17,24H,8-9,11-12H2,1-2H3/t16-,17-/m1/s1.
What are the key properties of 4-[(1R,5R)-3-hydroxy-3-propan-2-yl-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile?
4-[(1R,5R)-3-hydroxy-3-propan-2-yl-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile has a molecular weight of 320.44 g/mol, XLogP of 4.23, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,5R)-3-hydroxy-3-propan-2-yl-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 45486162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).