[8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 2-(diethylamino)acetate;hydrochloride

C24H30ClN3O2 — CID 11640509

IUPAC[8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 2-(diethylamino)acetate;hydrochloride
SMILESCCN(CC)CC(=O)OC1CC2CCC(C1)N2c1ccc(C#N)c2ccccc12.Cl
InChIInChI=1S/C24H29N3O2.ClH/c1-3-26(4-2)16-24(28)29-20-13-18-10-11-19(14-20)27(18)23-12-9-17(15-25)21-7-5-6-8-22(21)23;/h5-9,12,18-20H,3-4,10-11,13-14,16H2,1-2H3;1H
InChIKeyDCBHTSJKCKTBDB-UHFFFAOYSA-N
MW427.98 g/mol
LogP4.52
Rot. Bonds6

About [8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 2-(diethylamino)acetate;hydrochloride

[8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 2-(diethylamino)acetate;hydrochloride (PubChem CID 11640509) has the molecular formula C24H30ClN3O2 and a molecular weight of 427.98 g/mol. Its IUPAC name is [8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 2-(diethylamino)acetate;hydrochloride.

Molecular Properties

Compound Name[8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 2-(diethylamino)acetate;hydrochloride
PubChem CID11640509
Molecular FormulaC24H30ClN3O2
Molecular Weight427.98 g/mol
Exact Mass427.20
IUPAC Name[8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 2-(diethylamino)acetate;hydrochloride
SMILESCCN(CC)CC(=O)OC1CC2CCC(C1)N2c1ccc(C#N)c2ccccc12.Cl
InChIInChI=1S/C24H29N3O2.ClH/c1-3-26(4-2)16-24(28)29-20-13-18-10-11-19(14-20)27(18)23-12-9-17(15-25)21-7-5-6-8-22(21)23;/h5-9,12,18-20H,3-4,10-11,13-14,16H2,1-2H3;1H
InChIKeyDCBHTSJKCKTBDB-UHFFFAOYSA-N
XLogP4.52
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.98
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 2-(diethylamino)acetate;hydrochloride with MolForge

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Related Compounds

[8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] prop-2-enoate
CID 11681510
[(1R,5S)-8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3-[3-(dimethylamino)pyrrolidin-1-yl]propanoate
CID 69225681
[(1R,5S)-8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 3-morpholin-4-ylpropanoate
CID 69225104
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
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-[(1S,4S)-5-acetyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]naphthalene-1-carbonitrile
CID 11659308
1-(4-cyanonaphthalen-1-yl)piperidine-4-carboxamide
CID 11514656
4-[(1R,7S)-3,5-dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5-dien-4-yl]naphthalene-1-carbonitrile
CID 91325650
ethyl 2-(4-cyanonaphthalen-1-yl)acetate
CID 72942952
4-[4-(hydroxymethyl)-2-methylpyrrolidin-1-yl]naphthalene-1-carbonitrile
CID 68707389

Frequently Asked Questions

What is the IUPAC name of [8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 2-(diethylamino)acetate;hydrochloride?
The IUPAC name of [8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 2-(diethylamino)acetate;hydrochloride (CID 11640509) is [8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 2-(diethylamino)acetate;hydrochloride.
What is the SMILES notation for [8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 2-(diethylamino)acetate;hydrochloride?
The canonical SMILES for [8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 2-(diethylamino)acetate;hydrochloride is CCN(CC)CC(=O)OC1CC2CCC(C1)N2c1ccc(C#N)c2ccccc12.Cl.
What is the InChIKey of [8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 2-(diethylamino)acetate;hydrochloride?
The InChIKey is DCBHTSJKCKTBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2.ClH/c1-3-26(4-2)16-24(28)29-20-13-18-10-11-19(14-20)27(18)23-12-9-17(15-25)21-7-5-6-8-22(21)23;/h5-9,12,18-20H,3-4,10-11,13-14,16H2,1-2H3;1H.
What are the key properties of [8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 2-(diethylamino)acetate;hydrochloride?
[8-(4-cyanonaphthalen-1-yl)-8-azabicyclo[3.2.1]octan-3-yl] 2-(diethylamino)acetate;hydrochloride has a molecular weight of 427.98 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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] 2-(diethylamino)acetate;hydrochloride is sourced from PubChem (CID 11640509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).