3-[8-(dimethylamino)-1-(3-methoxypropyl)-2-methylidene-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile

C26H40N4O — CID 155200071

IUPAC3-[8-(dimethylamino)-1-(3-methoxypropyl)-2-methylidene-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile
SMILESC=C1N(CC(C)(C)C#N)CC2(CCC(c3ccccc3)(N(C)C)CC2)N1CCCOC
InChIInChI=1S/C26H40N4O/c1-22-29(20-24(2,3)19-27)21-25(30(22)17-10-18-31-6)13-15-26(16-14-25,28(4)5)23-11-8-7-9-12-23/h7-9,11-12H,1,10,13-18,20-21H2,2-6H3
InChIKeyFQONURKQXHBZQZ-UHFFFAOYSA-N
MW424.63 g/mol
LogP4.43
Rot. Bonds8

About 3-[8-(dimethylamino)-1-(3-methoxypropyl)-2-methylidene-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile

3-[8-(dimethylamino)-1-(3-methoxypropyl)-2-methylidene-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile (PubChem CID 155200071) has the molecular formula C26H40N4O and a molecular weight of 424.63 g/mol. Its IUPAC name is 3-[8-(dimethylamino)-1-(3-methoxypropyl)-2-methylidene-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-[8-(dimethylamino)-1-(3-methoxypropyl)-2-methylidene-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile
PubChem CID155200071
Molecular FormulaC26H40N4O
Molecular Weight424.63 g/mol
Exact Mass424.32
IUPAC Name3-[8-(dimethylamino)-1-(3-methoxypropyl)-2-methylidene-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile
SMILESC=C1N(CC(C)(C)C#N)CC2(CCC(c3ccccc3)(N(C)C)CC2)N1CCCOC
InChIInChI=1S/C26H40N4O/c1-22-29(20-24(2,3)19-27)21-25(30(22)17-10-18-31-6)13-15-26(16-14-25,28(4)5)23-11-8-7-9-12-23/h7-9,11-12H,1,10,13-18,20-21H2,2-6H3
InChIKeyFQONURKQXHBZQZ-UHFFFAOYSA-N
XLogP4.43
TPSA42.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.63
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[8-(dimethylamino)-1-(3-methoxypropyl)-2-methylidene-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile?
The IUPAC name of 3-[8-(dimethylamino)-1-(3-methoxypropyl)-2-methylidene-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile (CID 155200071) is 3-[8-(dimethylamino)-1-(3-methoxypropyl)-2-methylidene-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-[8-(dimethylamino)-1-(3-methoxypropyl)-2-methylidene-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-[8-(dimethylamino)-1-(3-methoxypropyl)-2-methylidene-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile is C=C1N(CC(C)(C)C#N)CC2(CCC(c3ccccc3)(N(C)C)CC2)N1CCCOC.
What is the InChIKey of 3-[8-(dimethylamino)-1-(3-methoxypropyl)-2-methylidene-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile?
The InChIKey is FQONURKQXHBZQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O/c1-22-29(20-24(2,3)19-27)21-25(30(22)17-10-18-31-6)13-15-26(16-14-25,28(4)5)23-11-8-7-9-12-23/h7-9,11-12H,1,10,13-18,20-21H2,2-6H3.
What are the key properties of 3-[8-(dimethylamino)-1-(3-methoxypropyl)-2-methylidene-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile?
3-[8-(dimethylamino)-1-(3-methoxypropyl)-2-methylidene-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile has a molecular weight of 424.63 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8-(dimethylamino)-1-(3-methoxypropyl)-2-methylidene-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 155200071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).