3-[6-(2-cyclopropylethyl)-2-methyl-7-oxo-1,4-dihydropyrrolo[2,3-c]pyridin-6-ium-4-yl]-N,N-dimethylbenzamide

C22H26N3O2+ — CID 138375358

IUPAC3-[6-(2-cyclopropylethyl)-2-methyl-7-oxo-1,4-dihydropyrrolo[2,3-c]pyridin-6-ium-4-yl]-N,N-dimethylbenzamide
SMILESCc1cc2c([nH]1)C(=O)[N+](CCC1CC1)=CC2c1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C22H25N3O2/c1-14-11-18-19(16-5-4-6-17(12-16)21(26)24(2)3)13-25(10-9-15-7-8-15)22(27)20(18)23-14/h4-6,11-13,15,19H,7-10H2,1-3H3/p+1
InChIKeyJTGVXYKIBJBBFI-UHFFFAOYSA-O
MW364.47 g/mol
LogP3.19
Rot. Bonds5

About 3-[6-(2-cyclopropylethyl)-2-methyl-7-oxo-1,4-dihydropyrrolo[2,3-c]pyridin-6-ium-4-yl]-N,N-dimethylbenzamide

3-[6-(2-cyclopropylethyl)-2-methyl-7-oxo-1,4-dihydropyrrolo[2,3-c]pyridin-6-ium-4-yl]-N,N-dimethylbenzamide (PubChem CID 138375358) has the molecular formula C22H26N3O2+ and a molecular weight of 364.47 g/mol. Its IUPAC name is 3-[6-(2-cyclopropylethyl)-2-methyl-7-oxo-1,4-dihydropyrrolo[2,3-c]pyridin-6-ium-4-yl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[6-(2-cyclopropylethyl)-2-methyl-7-oxo-1,4-dihydropyrrolo[2,3-c]pyridin-6-ium-4-yl]-N,N-dimethylbenzamide
PubChem CID138375358
Molecular FormulaC22H26N3O2+
Molecular Weight364.47 g/mol
Exact Mass364.20
IUPAC Name3-[6-(2-cyclopropylethyl)-2-methyl-7-oxo-1,4-dihydropyrrolo[2,3-c]pyridin-6-ium-4-yl]-N,N-dimethylbenzamide
SMILESCc1cc2c([nH]1)C(=O)[N+](CCC1CC1)=CC2c1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C22H25N3O2/c1-14-11-18-19(16-5-4-6-17(12-16)21(26)24(2)3)13-25(10-9-15-7-8-15)22(27)20(18)23-14/h4-6,11-13,15,19H,7-10H2,1-3H3/p+1
InChIKeyJTGVXYKIBJBBFI-UHFFFAOYSA-O
XLogP3.19
TPSA56.18 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(2-cyclopropylethyl)-2-methyl-7-oxo-1,4-dihydropyrrolo[2,3-c]pyridin-6-ium-4-yl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[6-(2-cyclopropylethyl)-2-methyl-7-oxo-1,4-dihydropyrrolo[2,3-c]pyridin-6-ium-4-yl]-N,N-dimethylbenzamide (CID 138375358) is 3-[6-(2-cyclopropylethyl)-2-methyl-7-oxo-1,4-dihydropyrrolo[2,3-c]pyridin-6-ium-4-yl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[6-(2-cyclopropylethyl)-2-methyl-7-oxo-1,4-dihydropyrrolo[2,3-c]pyridin-6-ium-4-yl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[6-(2-cyclopropylethyl)-2-methyl-7-oxo-1,4-dihydropyrrolo[2,3-c]pyridin-6-ium-4-yl]-N,N-dimethylbenzamide is Cc1cc2c([nH]1)C(=O)[N+](CCC1CC1)=CC2c1cccc(C(=O)N(C)C)c1.
What is the InChIKey of 3-[6-(2-cyclopropylethyl)-2-methyl-7-oxo-1,4-dihydropyrrolo[2,3-c]pyridin-6-ium-4-yl]-N,N-dimethylbenzamide?
The InChIKey is JTGVXYKIBJBBFI-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25N3O2/c1-14-11-18-19(16-5-4-6-17(12-16)21(26)24(2)3)13-25(10-9-15-7-8-15)22(27)20(18)23-14/h4-6,11-13,15,19H,7-10H2,1-3H3/p+1.
What are the key properties of 3-[6-(2-cyclopropylethyl)-2-methyl-7-oxo-1,4-dihydropyrrolo[2,3-c]pyridin-6-ium-4-yl]-N,N-dimethylbenzamide?
3-[6-(2-cyclopropylethyl)-2-methyl-7-oxo-1,4-dihydropyrrolo[2,3-c]pyridin-6-ium-4-yl]-N,N-dimethylbenzamide has a molecular weight of 364.47 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(2-cyclopropylethyl)-2-methyl-7-oxo-1,4-dihydropyrrolo[2,3-c]pyridin-6-ium-4-yl]-N,N-dimethylbenzamide is sourced from PubChem (CID 138375358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).