5-cyano-1-[2-(dimethylamino)acetyl]-N-(2-methylphenyl)pyrrolidine-3-carboxamide;3-(methylamino)cyclopentan-1-ol;2-methylpropane;propanedial

C30H49N5O5 — CID 168880620

IUPAC5-cyano-1-[2-(dimethylamino)acetyl]-N-(2-methylphenyl)pyrrolidine-3-carboxamide;3-(methylamino)cyclopentan-1-ol;2-methylpropane;propanedial
SMILESCC(C)C.CNC1CCC(O)C1.Cc1ccccc1NC(=O)C1CC(C#N)N(C(=O)CN(C)C)C1.O=CCC=O
InChIInChI=1S/C17H22N4O2.C6H13NO.C4H10.C3H4O2/c1-12-6-4-5-7-15(12)19-17(23)13-8-14(9-18)21(10-13)16(22)11-20(2)3;1-7-5-2-3-6(8)4-5;1-4(2)3;4-2-1-3-5/h4-7,13-14H,8,10-11H2,1-3H3,(H,19,23);5-8H,2-4H2,1H3;4H,1-3H3;2-3H,1H2
InChIKeyGVANZEHTQVAMKU-UHFFFAOYSA-N
MW559.75 g/mol
LogP2.79
Rot. Bonds7

About 5-cyano-1-[2-(dimethylamino)acetyl]-N-(2-methylphenyl)pyrrolidine-3-carboxamide;3-(methylamino)cyclopentan-1-ol;2-methylpropane;propanedial

5-cyano-1-[2-(dimethylamino)acetyl]-N-(2-methylphenyl)pyrrolidine-3-carboxamide;3-(methylamino)cyclopentan-1-ol;2-methylpropane;propanedial (PubChem CID 168880620) has the molecular formula C30H49N5O5 and a molecular weight of 559.75 g/mol. Its IUPAC name is 5-cyano-1-[2-(dimethylamino)acetyl]-N-(2-methylphenyl)pyrrolidine-3-carboxamide;3-(methylamino)cyclopentan-1-ol;2-methylpropane;propanedial.

Molecular Properties

Compound Name5-cyano-1-[2-(dimethylamino)acetyl]-N-(2-methylphenyl)pyrrolidine-3-carboxamide;3-(methylamino)cyclopentan-1-ol;2-methylpropane;propanedial
PubChem CID168880620
Molecular FormulaC30H49N5O5
Molecular Weight559.75 g/mol
Exact Mass559.37
IUPAC Name5-cyano-1-[2-(dimethylamino)acetyl]-N-(2-methylphenyl)pyrrolidine-3-carboxamide;3-(methylamino)cyclopentan-1-ol;2-methylpropane;propanedial
SMILESCC(C)C.CNC1CCC(O)C1.Cc1ccccc1NC(=O)C1CC(C#N)N(C(=O)CN(C)C)C1.O=CCC=O
InChIInChI=1S/C17H22N4O2.C6H13NO.C4H10.C3H4O2/c1-12-6-4-5-7-15(12)19-17(23)13-8-14(9-18)21(10-13)16(22)11-20(2)3;1-7-5-2-3-6(8)4-5;1-4(2)3;4-2-1-3-5/h4-7,13-14H,8,10-11H2,1-3H3,(H,19,23);5-8H,2-4H2,1H3;4H,1-3H3;2-3H,1H2
InChIKeyGVANZEHTQVAMKU-UHFFFAOYSA-N
XLogP2.79
TPSA142.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.75
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-1-[2-(dimethylamino)acetyl]-N-(2-methylphenyl)pyrrolidine-3-carboxamide;3-(methylamino)cyclopentan-1-ol;2-methylpropane;propanedial?
The IUPAC name of 5-cyano-1-[2-(dimethylamino)acetyl]-N-(2-methylphenyl)pyrrolidine-3-carboxamide;3-(methylamino)cyclopentan-1-ol;2-methylpropane;propanedial (CID 168880620) is 5-cyano-1-[2-(dimethylamino)acetyl]-N-(2-methylphenyl)pyrrolidine-3-carboxamide;3-(methylamino)cyclopentan-1-ol;2-methylpropane;propanedial.
What is the SMILES notation for 5-cyano-1-[2-(dimethylamino)acetyl]-N-(2-methylphenyl)pyrrolidine-3-carboxamide;3-(methylamino)cyclopentan-1-ol;2-methylpropane;propanedial?
The canonical SMILES for 5-cyano-1-[2-(dimethylamino)acetyl]-N-(2-methylphenyl)pyrrolidine-3-carboxamide;3-(methylamino)cyclopentan-1-ol;2-methylpropane;propanedial is CC(C)C.CNC1CCC(O)C1.Cc1ccccc1NC(=O)C1CC(C#N)N(C(=O)CN(C)C)C1.O=CCC=O.
What is the InChIKey of 5-cyano-1-[2-(dimethylamino)acetyl]-N-(2-methylphenyl)pyrrolidine-3-carboxamide;3-(methylamino)cyclopentan-1-ol;2-methylpropane;propanedial?
The InChIKey is GVANZEHTQVAMKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2.C6H13NO.C4H10.C3H4O2/c1-12-6-4-5-7-15(12)19-17(23)13-8-14(9-18)21(10-13)16(22)11-20(2)3;1-7-5-2-3-6(8)4-5;1-4(2)3;4-2-1-3-5/h4-7,13-14H,8,10-11H2,1-3H3,(H,19,23);5-8H,2-4H2,1H3;4H,1-3H3;2-3H,1H2.
What are the key properties of 5-cyano-1-[2-(dimethylamino)acetyl]-N-(2-methylphenyl)pyrrolidine-3-carboxamide;3-(methylamino)cyclopentan-1-ol;2-methylpropane;propanedial?
5-cyano-1-[2-(dimethylamino)acetyl]-N-(2-methylphenyl)pyrrolidine-3-carboxamide;3-(methylamino)cyclopentan-1-ol;2-methylpropane;propanedial has a molecular weight of 559.75 g/mol, XLogP of 2.79, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-1-[2-(dimethylamino)acetyl]-N-(2-methylphenyl)pyrrolidine-3-carboxamide;3-(methylamino)cyclopentan-1-ol;2-methylpropane;propanedial is sourced from PubChem (CID 168880620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).