3,3-dimethyl-N-[6-methyl-5-[[2-(methylamino)-4-pyridinyl]oxy]-2-pyridinyl]-2-(oxomethylidene)pyrrolidine-1-carboxamide

C20H23N5O3 — CID 176534078

IUPAC3,3-dimethyl-N-[6-methyl-5-[[2-(methylamino)-4-pyridinyl]oxy]-2-pyridinyl]-2-(oxomethylidene)pyrrolidine-1-carboxamide
SMILESCNc1cc(Oc2ccc(NC(=O)N3CCC(C)(C)C3=C=O)nc2C)ccn1
InChIInChI=1S/C20H23N5O3/c1-13-15(28-14-7-9-22-18(11-14)21-4)5-6-17(23-13)24-19(27)25-10-8-20(2,3)16(25)12-26/h5-7,9,11H,8,10H2,1-4H3,(H,21,22)(H,23,24,27)
InChIKeyINDCHYHTYPOOEY-UHFFFAOYSA-N
MW381.44 g/mol
LogP3.60
Rot. Bonds4

About 3,3-dimethyl-N-[6-methyl-5-[[2-(methylamino)-4-pyridinyl]oxy]-2-pyridinyl]-2-(oxomethylidene)pyrrolidine-1-carboxamide

3,3-dimethyl-N-[6-methyl-5-[[2-(methylamino)-4-pyridinyl]oxy]-2-pyridinyl]-2-(oxomethylidene)pyrrolidine-1-carboxamide (PubChem CID 176534078) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 3,3-dimethyl-N-[6-methyl-5-[[2-(methylamino)-4-pyridinyl]oxy]-2-pyridinyl]-2-(oxomethylidene)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[6-methyl-5-[[2-(methylamino)-4-pyridinyl]oxy]-2-pyridinyl]-2-(oxomethylidene)pyrrolidine-1-carboxamide
PubChem CID176534078
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name3,3-dimethyl-N-[6-methyl-5-[[2-(methylamino)-4-pyridinyl]oxy]-2-pyridinyl]-2-(oxomethylidene)pyrrolidine-1-carboxamide
SMILESCNc1cc(Oc2ccc(NC(=O)N3CCC(C)(C)C3=C=O)nc2C)ccn1
InChIInChI=1S/C20H23N5O3/c1-13-15(28-14-7-9-22-18(11-14)21-4)5-6-17(23-13)24-19(27)25-10-8-20(2,3)16(25)12-26/h5-7,9,11H,8,10H2,1-4H3,(H,21,22)(H,23,24,27)
InChIKeyINDCHYHTYPOOEY-UHFFFAOYSA-N
XLogP3.60
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[6-methyl-5-[[2-(methylamino)-4-pyridinyl]oxy]-2-pyridinyl]-2-(oxomethylidene)pyrrolidine-1-carboxamide?
The IUPAC name of 3,3-dimethyl-N-[6-methyl-5-[[2-(methylamino)-4-pyridinyl]oxy]-2-pyridinyl]-2-(oxomethylidene)pyrrolidine-1-carboxamide (CID 176534078) is 3,3-dimethyl-N-[6-methyl-5-[[2-(methylamino)-4-pyridinyl]oxy]-2-pyridinyl]-2-(oxomethylidene)pyrrolidine-1-carboxamide.
What is the SMILES notation for 3,3-dimethyl-N-[6-methyl-5-[[2-(methylamino)-4-pyridinyl]oxy]-2-pyridinyl]-2-(oxomethylidene)pyrrolidine-1-carboxamide?
The canonical SMILES for 3,3-dimethyl-N-[6-methyl-5-[[2-(methylamino)-4-pyridinyl]oxy]-2-pyridinyl]-2-(oxomethylidene)pyrrolidine-1-carboxamide is CNc1cc(Oc2ccc(NC(=O)N3CCC(C)(C)C3=C=O)nc2C)ccn1.
What is the InChIKey of 3,3-dimethyl-N-[6-methyl-5-[[2-(methylamino)-4-pyridinyl]oxy]-2-pyridinyl]-2-(oxomethylidene)pyrrolidine-1-carboxamide?
The InChIKey is INDCHYHTYPOOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-13-15(28-14-7-9-22-18(11-14)21-4)5-6-17(23-13)24-19(27)25-10-8-20(2,3)16(25)12-26/h5-7,9,11H,8,10H2,1-4H3,(H,21,22)(H,23,24,27).
What are the key properties of 3,3-dimethyl-N-[6-methyl-5-[[2-(methylamino)-4-pyridinyl]oxy]-2-pyridinyl]-2-(oxomethylidene)pyrrolidine-1-carboxamide?
3,3-dimethyl-N-[6-methyl-5-[[2-(methylamino)-4-pyridinyl]oxy]-2-pyridinyl]-2-(oxomethylidene)pyrrolidine-1-carboxamide has a molecular weight of 381.44 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[6-methyl-5-[[2-(methylamino)-4-pyridinyl]oxy]-2-pyridinyl]-2-(oxomethylidene)pyrrolidine-1-carboxamide is sourced from PubChem (CID 176534078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).