7-(2-methoxyethoxy)-1-(4-methoxy-4-methylpiperidin-1-yl)-3-oxo-4H-naphthalene-2-carbonitrile

C21H26N2O4 — CID 163616428

IUPAC7-(2-methoxyethoxy)-1-(4-methoxy-4-methylpiperidin-1-yl)-3-oxo-4H-naphthalene-2-carbonitrile
SMILESCOCCOc1ccc2c(c1)C(N1CCC(C)(OC)CC1)=C(C#N)C(=O)C2
InChIInChI=1S/C21H26N2O4/c1-21(26-3)6-8-23(9-7-21)20-17-13-16(27-11-10-25-2)5-4-15(17)12-19(24)18(20)14-22/h4-5,13H,6-12H2,1-3H3
InChIKeyHKKCIGMTPQHLNA-UHFFFAOYSA-N
MW370.45 g/mol
LogP2.57
Rot. Bonds6

About 7-(2-methoxyethoxy)-1-(4-methoxy-4-methylpiperidin-1-yl)-3-oxo-4H-naphthalene-2-carbonitrile

7-(2-methoxyethoxy)-1-(4-methoxy-4-methylpiperidin-1-yl)-3-oxo-4H-naphthalene-2-carbonitrile (PubChem CID 163616428) has the molecular formula C21H26N2O4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 7-(2-methoxyethoxy)-1-(4-methoxy-4-methylpiperidin-1-yl)-3-oxo-4H-naphthalene-2-carbonitrile.

Molecular Properties

Compound Name7-(2-methoxyethoxy)-1-(4-methoxy-4-methylpiperidin-1-yl)-3-oxo-4H-naphthalene-2-carbonitrile
PubChem CID163616428
Molecular FormulaC21H26N2O4
Molecular Weight370.45 g/mol
Exact Mass370.19
IUPAC Name7-(2-methoxyethoxy)-1-(4-methoxy-4-methylpiperidin-1-yl)-3-oxo-4H-naphthalene-2-carbonitrile
SMILESCOCCOc1ccc2c(c1)C(N1CCC(C)(OC)CC1)=C(C#N)C(=O)C2
InChIInChI=1S/C21H26N2O4/c1-21(26-3)6-8-23(9-7-21)20-17-13-16(27-11-10-25-2)5-4-15(17)12-19(24)18(20)14-22/h4-5,13H,6-12H2,1-3H3
InChIKeyHKKCIGMTPQHLNA-UHFFFAOYSA-N
XLogP2.57
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-ethyl-1-(4-methoxy-4-methylpiperidin-1-yl)-3-oxo-4H-naphthalene-2-carbonitrile
CID 163949889
5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-3-propan-2-yl-8H-isoquinoline-6-carbonitrile
CID 165081528
3-(1-hydroxy-2-methylpropan-2-yl)-5-(4-methoxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
CID 157364463
3-(1,1-dideuterioethyl)-6-ethynyl-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-7-one
CID 165083479
3-ethyl-6-ethynyl-2-hydroxy-5-(4-methoxy-4-methylpiperidin-1-yl)-8H-isoquinolin-2-ium-7-one
CID 165036399
1-[6-cyano-5-(4-hydroxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinolin-3-yl]ethyl acetate;3-(1-hydroxyethyl)-5-(4-hydroxy-4-methylpiperidin-1-yl)-7-oxo-8H-isoquinoline-6-carbonitrile
CID 164988181
6-(2-methoxyethoxy)-4-(4-methoxy-4-methylpiperidin-1-yl)-2-oxo-1H-1,5-naphthyridine-3-carbonitrile
CID 164708367
7-ethynyl-8-(4-methoxy-4-methylpiperidin-1-yl)-2-[3-(1-methylpiperidin-4-yl)propanoyl]-5H-quinolin-6-one
CID 165027304
5-(7-azaspiro[3.5]nonan-7-yl)-3-[cyclopropyl(hydroxy)methyl]-7-oxo-8H-isoquinoline-6-carbonitrile
CID 146968530
8-(6-azaspiro[2.5]octan-6-yl)-2-(4-hydroxybutanoyl)-6-oxo-5H-quinoline-7-carbonitrile
CID 165083517
5-(6-azaspiro[2.5]octan-6-yl)-3-(dimethylamino)-6-ethynyl-8H-isoquinolin-7-one
CID 158976114
4-[2-(2-methoxyethoxy)ethoxy]-2-methylbenzonitrile
CID 104561582

Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxyethoxy)-1-(4-methoxy-4-methylpiperidin-1-yl)-3-oxo-4H-naphthalene-2-carbonitrile?
The IUPAC name of 7-(2-methoxyethoxy)-1-(4-methoxy-4-methylpiperidin-1-yl)-3-oxo-4H-naphthalene-2-carbonitrile (CID 163616428) is 7-(2-methoxyethoxy)-1-(4-methoxy-4-methylpiperidin-1-yl)-3-oxo-4H-naphthalene-2-carbonitrile.
What is the SMILES notation for 7-(2-methoxyethoxy)-1-(4-methoxy-4-methylpiperidin-1-yl)-3-oxo-4H-naphthalene-2-carbonitrile?
The canonical SMILES for 7-(2-methoxyethoxy)-1-(4-methoxy-4-methylpiperidin-1-yl)-3-oxo-4H-naphthalene-2-carbonitrile is COCCOc1ccc2c(c1)C(N1CCC(C)(OC)CC1)=C(C#N)C(=O)C2.
What is the InChIKey of 7-(2-methoxyethoxy)-1-(4-methoxy-4-methylpiperidin-1-yl)-3-oxo-4H-naphthalene-2-carbonitrile?
The InChIKey is HKKCIGMTPQHLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4/c1-21(26-3)6-8-23(9-7-21)20-17-13-16(27-11-10-25-2)5-4-15(17)12-19(24)18(20)14-22/h4-5,13H,6-12H2,1-3H3.
What are the key properties of 7-(2-methoxyethoxy)-1-(4-methoxy-4-methylpiperidin-1-yl)-3-oxo-4H-naphthalene-2-carbonitrile?
7-(2-methoxyethoxy)-1-(4-methoxy-4-methylpiperidin-1-yl)-3-oxo-4H-naphthalene-2-carbonitrile has a molecular weight of 370.45 g/mol, XLogP of 2.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxyethoxy)-1-(4-methoxy-4-methylpiperidin-1-yl)-3-oxo-4H-naphthalene-2-carbonitrile is sourced from PubChem (CID 163616428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).