[7-benzyl-5-[(dimethylamino)methyl]-2,7-diazaspiro[3.4]octan-2-yl]-quinolin-2-ylmethanone;hydrochloride

C26H31ClN4O — CID 146065027

IUPAC[7-benzyl-5-[(dimethylamino)methyl]-2,7-diazaspiro[3.4]octan-2-yl]-quinolin-2-ylmethanone;hydrochloride
SMILESCN(C)CC1CN(Cc2ccccc2)CC12CN(C(=O)c1ccc3ccccc3n1)C2.Cl
InChIInChI=1S/C26H30N4O.ClH/c1-28(2)15-22-16-29(14-20-8-4-3-5-9-20)17-26(22)18-30(19-26)25(31)24-13-12-21-10-6-7-11-23(21)27-24;/h3-13,22H,14-19H2,1-2H3;1H
InChIKeyAINNLDQQXJVYGG-UHFFFAOYSA-N
MW451.01 g/mol
LogP3.79
Rot. Bonds5

About [7-benzyl-5-[(dimethylamino)methyl]-2,7-diazaspiro[3.4]octan-2-yl]-quinolin-2-ylmethanone;hydrochloride

[7-benzyl-5-[(dimethylamino)methyl]-2,7-diazaspiro[3.4]octan-2-yl]-quinolin-2-ylmethanone;hydrochloride (PubChem CID 146065027) has the molecular formula C26H31ClN4O and a molecular weight of 451.01 g/mol. Its IUPAC name is [7-benzyl-5-[(dimethylamino)methyl]-2,7-diazaspiro[3.4]octan-2-yl]-quinolin-2-ylmethanone;hydrochloride.

Molecular Properties

Compound Name[7-benzyl-5-[(dimethylamino)methyl]-2,7-diazaspiro[3.4]octan-2-yl]-quinolin-2-ylmethanone;hydrochloride
PubChem CID146065027
Molecular FormulaC26H31ClN4O
Molecular Weight451.01 g/mol
Exact Mass450.22
IUPAC Name[7-benzyl-5-[(dimethylamino)methyl]-2,7-diazaspiro[3.4]octan-2-yl]-quinolin-2-ylmethanone;hydrochloride
SMILESCN(C)CC1CN(Cc2ccccc2)CC12CN(C(=O)c1ccc3ccccc3n1)C2.Cl
InChIInChI=1S/C26H30N4O.ClH/c1-28(2)15-22-16-29(14-20-8-4-3-5-9-20)17-26(22)18-30(19-26)25(31)24-13-12-21-10-6-7-11-23(21)27-24;/h3-13,22H,14-19H2,1-2H3;1H
InChIKeyAINNLDQQXJVYGG-UHFFFAOYSA-N
XLogP3.79
TPSA39.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.01
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [7-benzyl-5-[(dimethylamino)methyl]-2,7-diazaspiro[3.4]octan-2-yl]-quinolin-2-ylmethanone;hydrochloride?
The IUPAC name of [7-benzyl-5-[(dimethylamino)methyl]-2,7-diazaspiro[3.4]octan-2-yl]-quinolin-2-ylmethanone;hydrochloride (CID 146065027) is [7-benzyl-5-[(dimethylamino)methyl]-2,7-diazaspiro[3.4]octan-2-yl]-quinolin-2-ylmethanone;hydrochloride.
What is the SMILES notation for [7-benzyl-5-[(dimethylamino)methyl]-2,7-diazaspiro[3.4]octan-2-yl]-quinolin-2-ylmethanone;hydrochloride?
The canonical SMILES for [7-benzyl-5-[(dimethylamino)methyl]-2,7-diazaspiro[3.4]octan-2-yl]-quinolin-2-ylmethanone;hydrochloride is CN(C)CC1CN(Cc2ccccc2)CC12CN(C(=O)c1ccc3ccccc3n1)C2.Cl.
What is the InChIKey of [7-benzyl-5-[(dimethylamino)methyl]-2,7-diazaspiro[3.4]octan-2-yl]-quinolin-2-ylmethanone;hydrochloride?
The InChIKey is AINNLDQQXJVYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O.ClH/c1-28(2)15-22-16-29(14-20-8-4-3-5-9-20)17-26(22)18-30(19-26)25(31)24-13-12-21-10-6-7-11-23(21)27-24;/h3-13,22H,14-19H2,1-2H3;1H.
What are the key properties of [7-benzyl-5-[(dimethylamino)methyl]-2,7-diazaspiro[3.4]octan-2-yl]-quinolin-2-ylmethanone;hydrochloride?
[7-benzyl-5-[(dimethylamino)methyl]-2,7-diazaspiro[3.4]octan-2-yl]-quinolin-2-ylmethanone;hydrochloride has a molecular weight of 451.01 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-benzyl-5-[(dimethylamino)methyl]-2,7-diazaspiro[3.4]octan-2-yl]-quinolin-2-ylmethanone;hydrochloride is sourced from PubChem (CID 146065027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).