[8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] prop-2-enoate

C21H20N2O2 — CID 11681510

IUPAC[8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] prop-2-enoate
SMILESC=CC(=O)OC1CC2CCC(C1)N2c1ccc(C#N)c2ccccc12
InChIInChI=1S/C21H20N2O2/c1-2-21(24)25-17-11-15-8-9-16(12-17)23(15)20-10-7-14(13-22)18-5-3-4-6-19(18)20/h2-7,10,15-17H,1,8-9,11-12H2
InChIKeyFGIKOFSBYOXCQR-UHFFFAOYSA-N
MW332.40 g/mol
LogP3.94
Rot. Bonds3

About [8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] prop-2-enoate

[8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] prop-2-enoate (PubChem CID 11681510) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is [8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] prop-2-enoate.

Molecular Properties

Compound Name[8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] prop-2-enoate
PubChem CID11681510
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name[8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] prop-2-enoate
SMILESC=CC(=O)OC1CC2CCC(C1)N2c1ccc(C#N)c2ccccc12
InChIInChI=1S/C21H20N2O2/c1-2-21(24)25-17-11-15-8-9-16(12-17)23(15)20-10-7-14(13-22)18-5-3-4-6-19(18)20/h2-7,10,15-17H,1,8-9,11-12H2
InChIKeyFGIKOFSBYOXCQR-UHFFFAOYSA-N
XLogP3.94
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 2-(diethylamino)acetate;hydrochloride
CID 11640509
[(1R,5S)-8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3-morpholin-4-ylpropanoate
CID 69225104
[(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-[3-(propylamino)-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile
CID 11624590
4-[(1R,5R)-3-hydroxy-3-propan-2-yl-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile
CID 45486162
1-(4-cyanonaphthalen-1-yl)piperidine-4-carboxamide
CID 11514656
4-[3-(furan-2-ylmethylamino)-8-azabicyclo[3.2.1]octan-8-yl]naphthalene-1-carbonitrile
CID 11710931
2-[1-(4-cyanonaphthalen-1-yl)piperidin-4-yl]acetic acid
CID 68711598
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-[(1S,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]naphthalene-1-carbonitrile
CID 11659308
[1-[(E)-3-(3-cyanophenyl)prop-2-enoyl]piperidin-4-yl] prop-2-enoate
CID 70287832
4-(3-aminopyrrolidin-1-yl)naphthalene-1-carbonitrile
CID 23079907

Frequently Asked Questions

What is the IUPAC name of [8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] prop-2-enoate?
The IUPAC name of [8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] prop-2-enoate (CID 11681510) is [8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] prop-2-enoate.
What is the SMILES notation for [8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] prop-2-enoate?
The canonical SMILES for [8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] prop-2-enoate is C=CC(=O)OC1CC2CCC(C1)N2c1ccc(C#N)c2ccccc12.
What is the InChIKey of [8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] prop-2-enoate?
The InChIKey is FGIKOFSBYOXCQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-2-21(24)25-17-11-15-8-9-16(12-17)23(15)20-10-7-14(13-22)18-5-3-4-6-19(18)20/h2-7,10,15-17H,1,8-9,11-12H2.
What are the key properties of [8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] prop-2-enoate?
[8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] prop-2-enoate has a molecular weight of 332.40 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] prop-2-enoate is sourced from PubChem (CID 11681510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).