(3E)-N-methyl-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]-N-propan-2-ylpyrrolidine-1-carboxamide

C18H23N3O — CID 155530190

IUPAC(3E)-N-methyl-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]-N-propan-2-ylpyrrolidine-1-carboxamide
SMILESCc1cccc(C#C/C=C2\CCN(C(=O)N(C)C(C)C)C2)n1
InChIInChI=1S/C18H23N3O/c1-14(2)20(4)18(22)21-12-11-16(13-21)8-6-10-17-9-5-7-15(3)19-17/h5,7-9,14H,11-13H2,1-4H3/b16-8+
InChIKeyIYTQXIHFMMOOJL-LZYBPNLTSA-N
MW297.40 g/mol
LogP2.83
Rot. Bonds1

About (3E)-N-methyl-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]-N-propan-2-ylpyrrolidine-1-carboxamide

(3E)-N-methyl-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]-N-propan-2-ylpyrrolidine-1-carboxamide (PubChem CID 155530190) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is (3E)-N-methyl-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]-N-propan-2-ylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3E)-N-methyl-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]-N-propan-2-ylpyrrolidine-1-carboxamide
PubChem CID155530190
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name(3E)-N-methyl-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]-N-propan-2-ylpyrrolidine-1-carboxamide
SMILESCc1cccc(C#C/C=C2\CCN(C(=O)N(C)C(C)C)C2)n1
InChIInChI=1S/C18H23N3O/c1-14(2)20(4)18(22)21-12-11-16(13-21)8-6-10-17-9-5-7-15(3)19-17/h5,7-9,14H,11-13H2,1-4H3/b16-8+
InChIKeyIYTQXIHFMMOOJL-LZYBPNLTSA-N
XLogP2.83
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-N-methyl-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]-N-propan-2-ylpyrrolidine-1-carboxamide?
The IUPAC name of (3E)-N-methyl-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]-N-propan-2-ylpyrrolidine-1-carboxamide (CID 155530190) is (3E)-N-methyl-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]-N-propan-2-ylpyrrolidine-1-carboxamide.
What is the SMILES notation for (3E)-N-methyl-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]-N-propan-2-ylpyrrolidine-1-carboxamide?
The canonical SMILES for (3E)-N-methyl-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]-N-propan-2-ylpyrrolidine-1-carboxamide is Cc1cccc(C#C/C=C2\CCN(C(=O)N(C)C(C)C)C2)n1.
What is the InChIKey of (3E)-N-methyl-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]-N-propan-2-ylpyrrolidine-1-carboxamide?
The InChIKey is IYTQXIHFMMOOJL-LZYBPNLTSA-N. The full InChI is InChI=1S/C18H23N3O/c1-14(2)20(4)18(22)21-12-11-16(13-21)8-6-10-17-9-5-7-15(3)19-17/h5,7-9,14H,11-13H2,1-4H3/b16-8+.
What are the key properties of (3E)-N-methyl-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]-N-propan-2-ylpyrrolidine-1-carboxamide?
(3E)-N-methyl-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]-N-propan-2-ylpyrrolidine-1-carboxamide has a molecular weight of 297.40 g/mol, XLogP of 2.83, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-methyl-3-[3-(6-methyl-2-pyridinyl)prop-2-ynylidene]-N-propan-2-ylpyrrolidine-1-carboxamide is sourced from PubChem (CID 155530190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).