3-[5-(cyclopropylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]propanenitrile

C21H28N4O — CID 137407671

IUPAC3-[5-(cyclopropylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]propanenitrile
SMILESCN(C)C1(c2ccccc2)CC2(CN(CCC#N)C(=O)N2CC2CC2)C1
InChIInChI=1S/C21H28N4O/c1-23(2)21(18-7-4-3-5-8-18)14-20(15-21)16-24(12-6-11-22)19(26)25(20)13-17-9-10-17/h3-5,7-8,17H,6,9-10,12-16H2,1-2H3
InChIKeyGOMVXLLSQBNAMX-UHFFFAOYSA-N
MW352.48 g/mol
LogP3.04
Rot. Bonds6

About 3-[5-(cyclopropylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]propanenitrile

3-[5-(cyclopropylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]propanenitrile (PubChem CID 137407671) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 3-[5-(cyclopropylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]propanenitrile.

Molecular Properties

Compound Name3-[5-(cyclopropylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]propanenitrile
PubChem CID137407671
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name3-[5-(cyclopropylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]propanenitrile
SMILESCN(C)C1(c2ccccc2)CC2(CN(CCC#N)C(=O)N2CC2CC2)C1
InChIInChI=1S/C21H28N4O/c1-23(2)21(18-7-4-3-5-8-18)14-20(15-21)16-24(12-6-11-22)19(26)25(20)13-17-9-10-17/h3-5,7-8,17H,6,9-10,12-16H2,1-2H3
InChIKeyGOMVXLLSQBNAMX-UHFFFAOYSA-N
XLogP3.04
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[5-(cyclopropylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]propanenitrile with MolForge

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Related Compounds

US10343992, Example 207
CID 122590561
US10343992, Example 189
CID 122590629
US10793556, Example SC_5061
CID 130202916
US10738015, Example SC-33
CID 137407618
US10738015, Example SC-44
CID 137407635
US10738015, Example SC-37
CID 137407637
US10738015, Example SC-47
CID 137407647
Trimethyl-[3-(2-oxo-4,4-diphenyl-imidazolidin-1-yl)-propyl]-ammonium
CID 16125329
US10807989, Example SC_1020
CID 130200517
US10829480, Example SC_2096
CID 130200555
US10793556, Example SC_4014
CID 130200959
US10793556, Example SC_5075
CID 130200968

Frequently Asked Questions

What is the IUPAC name of 3-[5-(cyclopropylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]propanenitrile?
The IUPAC name of 3-[5-(cyclopropylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]propanenitrile (CID 137407671) is 3-[5-(cyclopropylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]propanenitrile.
What is the SMILES notation for 3-[5-(cyclopropylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]propanenitrile?
The canonical SMILES for 3-[5-(cyclopropylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]propanenitrile is CN(C)C1(c2ccccc2)CC2(CN(CCC#N)C(=O)N2CC2CC2)C1.
What is the InChIKey of 3-[5-(cyclopropylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]propanenitrile?
The InChIKey is GOMVXLLSQBNAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c1-23(2)21(18-7-4-3-5-8-18)14-20(15-21)16-24(12-6-11-22)19(26)25(20)13-17-9-10-17/h3-5,7-8,17H,6,9-10,12-16H2,1-2H3.
What are the key properties of 3-[5-(cyclopropylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]propanenitrile?
3-[5-(cyclopropylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]propanenitrile has a molecular weight of 352.48 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(cyclopropylmethyl)-2-(dimethylamino)-6-oxo-2-phenyl-5,7-diazaspiro[3.4]octan-7-yl]propanenitrile is sourced from PubChem (CID 137407671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).