methyl 1-[7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridine-5-carbonyl]azetidine-2-carboxylate

C24H28N4O3 — CID 178179474

IUPACmethyl 1-[7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridine-5-carbonyl]azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1C(=O)c1cc2c(C)c(C)[nH]c2c(NCc2c(C)cccc2C)n1
InChIInChI=1S/C24H28N4O3/c1-13-7-6-8-14(2)18(13)12-25-22-21-17(15(3)16(4)26-21)11-19(27-22)23(29)28-10-9-20(28)24(30)31-5/h6-8,11,20,26H,9-10,12H2,1-5H3,(H,25,27)
InChIKeyGCYDZWHESBLAIH-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.80
Rot. Bonds5

About methyl 1-[7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridine-5-carbonyl]azetidine-2-carboxylate

methyl 1-[7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridine-5-carbonyl]azetidine-2-carboxylate (PubChem CID 178179474) has the molecular formula C24H28N4O3 and a molecular weight of 420.51 g/mol. Its IUPAC name is methyl 1-[7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridine-5-carbonyl]azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridine-5-carbonyl]azetidine-2-carboxylate
PubChem CID178179474
Molecular FormulaC24H28N4O3
Molecular Weight420.51 g/mol
Exact Mass420.22
IUPAC Namemethyl 1-[7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridine-5-carbonyl]azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1C(=O)c1cc2c(C)c(C)[nH]c2c(NCc2c(C)cccc2C)n1
InChIInChI=1S/C24H28N4O3/c1-13-7-6-8-14(2)18(13)12-25-22-21-17(15(3)16(4)26-21)11-19(27-22)23(29)28-10-9-20(28)24(30)31-5/h6-8,11,20,26H,9-10,12H2,1-5H3,(H,25,27)
InChIKeyGCYDZWHESBLAIH-UHFFFAOYSA-N
XLogP3.80
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridine-5-carbonyl]azetidine-2-carboxylate?
The IUPAC name of methyl 1-[7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridine-5-carbonyl]azetidine-2-carboxylate (CID 178179474) is methyl 1-[7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridine-5-carbonyl]azetidine-2-carboxylate.
What is the SMILES notation for methyl 1-[7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridine-5-carbonyl]azetidine-2-carboxylate?
The canonical SMILES for methyl 1-[7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridine-5-carbonyl]azetidine-2-carboxylate is COC(=O)C1CCN1C(=O)c1cc2c(C)c(C)[nH]c2c(NCc2c(C)cccc2C)n1.
What is the InChIKey of methyl 1-[7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridine-5-carbonyl]azetidine-2-carboxylate?
The InChIKey is GCYDZWHESBLAIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O3/c1-13-7-6-8-14(2)18(13)12-25-22-21-17(15(3)16(4)26-21)11-19(27-22)23(29)28-10-9-20(28)24(30)31-5/h6-8,11,20,26H,9-10,12H2,1-5H3,(H,25,27).
What are the key properties of methyl 1-[7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridine-5-carbonyl]azetidine-2-carboxylate?
methyl 1-[7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridine-5-carbonyl]azetidine-2-carboxylate has a molecular weight of 420.51 g/mol, XLogP of 3.80, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[7-[(2,6-dimethylphenyl)methylamino]-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridine-5-carbonyl]azetidine-2-carboxylate is sourced from PubChem (CID 178179474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).