3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;3-iodopyridin-2-amine;methyl 2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 3-oxobutanoate;2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid

C96H104BrIN14O12 — CID 157198563

IUPAC3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;3-iodopyridin-2-amine;methyl 2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 3-oxobutanoate;2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid
SMILESCC(Br)c1ccccc1.COC(=O)CC(C)=O.COC(=O)c1c(C)[nH]c2ncccc12.COC(=O)c1c(C)n(C(C)c2ccccc2)c2ncccc12.Cc1c(C(=O)O)c2cccnc2n1C(C)c1ccccc1.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2c(C)n(C(C)c3ccccc3)c3ncccc23)c(=O)[nH]1.Nc1ncccc1I
InChIInChI=1S/C25H26N4O2.C18H18N2O2.C17H16N2O2.C10H10N2O2.C8H9Br.C8H12N2O.C5H5IN2.C5H8O3/c1-15-13-16(2)28-24(30)21(15)14-27-25(31)22-18(4)29(23-20(22)11-8-12-26-23)17(3)19-9-6-5-7-10-19;1-12(14-8-5-4-6-9-14)20-13(2)16(18(21)22-3)15-10-7-11-19-17(15)20;1-11(13-7-4-3-5-8-13)19-12(2)15(17(20)21)14-9-6-10-18-16(14)19;1-6-8(10(13)14-2)7-4-3-5-11-9(7)12-6;1-7(9)8-5-3-2-4-6-8;1-5-3-6(2)10-8(11)7(5)4-9;6-4-2-1-3-8-5(4)7;1-4(6)3-5(7)8-2/h5-13,17H,14H2,1-4H3,(H,27,31)(H,28,30);4-12H,1-3H3;3-11H,1-2H3,(H,20,21);3-5H,1-2H3,(H,11,12);2-7H,1H3;3H,4,9H2,1-2H3,(H,10,11);1-3H,(H2,7,8);3H2,1-2H3
InChIKeyAQNMRFKFHUNYLN-UHFFFAOYSA-N
MW1852.78 g/mol
LogP18.24
Rot. Bonds16

About 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;3-iodopyridin-2-amine;methyl 2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 3-oxobutanoate;2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid

3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;3-iodopyridin-2-amine;methyl 2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 3-oxobutanoate;2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid (PubChem CID 157198563) has the molecular formula C96H104BrIN14O12 and a molecular weight of 1852.78 g/mol. Its IUPAC name is 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;3-iodopyridin-2-amine;methyl 2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 3-oxobutanoate;2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;3-iodopyridin-2-amine;methyl 2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 3-oxobutanoate;2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid
PubChem CID157198563
Molecular FormulaC96H104BrIN14O12
Molecular Weight1852.78 g/mol
Exact Mass1850.62
IUPAC Name3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;3-iodopyridin-2-amine;methyl 2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 3-oxobutanoate;2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid
SMILESCC(Br)c1ccccc1.COC(=O)CC(C)=O.COC(=O)c1c(C)[nH]c2ncccc12.COC(=O)c1c(C)n(C(C)c2ccccc2)c2ncccc12.Cc1c(C(=O)O)c2cccnc2n1C(C)c1ccccc1.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2c(C)n(C(C)c3ccccc3)c3ncccc23)c(=O)[nH]1.Nc1ncccc1I
InChIInChI=1S/C25H26N4O2.C18H18N2O2.C17H16N2O2.C10H10N2O2.C8H9Br.C8H12N2O.C5H5IN2.C5H8O3/c1-15-13-16(2)28-24(30)21(15)14-27-25(31)22-18(4)29(23-20(22)11-8-12-26-23)17(3)19-9-6-5-7-10-19;1-12(14-8-5-4-6-9-14)20-13(2)16(18(21)22-3)15-10-7-11-19-17(15)20;1-11(13-7-4-3-5-8-13)19-12(2)15(17(20)21)14-9-6-10-18-16(14)19;1-6-8(10(13)14-2)7-4-3-5-11-9(7)12-6;1-7(9)8-5-3-2-4-6-8;1-5-3-6(2)10-8(11)7(5)4-9;6-4-2-1-3-8-5(4)7;1-4(6)3-5(7)8-2/h5-13,17H,14H2,1-4H3,(H,27,31)(H,28,30);4-12H,1-3H3;3-11H,1-2H3,(H,20,21);3-5H,1-2H3,(H,11,12);2-7H,1H3;3H,4,9H2,1-2H3,(H,10,11);1-3H,(H2,7,8);3H2,1-2H3
InChIKeyAQNMRFKFHUNYLN-UHFFFAOYSA-N
XLogP18.24
TPSA375.16 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds16
Heavy Atoms124
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001852.78
LogP ≤ 518.24
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;3-iodopyridin-2-amine;methyl 2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 3-oxobutanoate;2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;3-iodopyridin-2-amine;methyl 2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 3-oxobutanoate;2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid?
The IUPAC name of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;3-iodopyridin-2-amine;methyl 2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 3-oxobutanoate;2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid (CID 157198563) is 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;3-iodopyridin-2-amine;methyl 2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 3-oxobutanoate;2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid.
What is the SMILES notation for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;3-iodopyridin-2-amine;methyl 2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 3-oxobutanoate;2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid?
The canonical SMILES for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;3-iodopyridin-2-amine;methyl 2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 3-oxobutanoate;2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid is CC(Br)c1ccccc1.COC(=O)CC(C)=O.COC(=O)c1c(C)[nH]c2ncccc12.COC(=O)c1c(C)n(C(C)c2ccccc2)c2ncccc12.Cc1c(C(=O)O)c2cccnc2n1C(C)c1ccccc1.Cc1cc(C)c(CN)c(=O)[nH]1.Cc1cc(C)c(CNC(=O)c2c(C)n(C(C)c3ccccc3)c3ncccc23)c(=O)[nH]1.Nc1ncccc1I.
What is the InChIKey of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;3-iodopyridin-2-amine;methyl 2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 3-oxobutanoate;2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid?
The InChIKey is AQNMRFKFHUNYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2.C18H18N2O2.C17H16N2O2.C10H10N2O2.C8H9Br.C8H12N2O.C5H5IN2.C5H8O3/c1-15-13-16(2)28-24(30)21(15)14-27-25(31)22-18(4)29(23-20(22)11-8-12-26-23)17(3)19-9-6-5-7-10-19;1-12(14-8-5-4-6-9-14)20-13(2)16(18(21)22-3)15-10-7-11-19-17(15)20;1-11(13-7-4-3-5-8-13)19-12(2)15(17(20)21)14-9-6-10-18-16(14)19;1-6-8(10(13)14-2)7-4-3-5-11-9(7)12-6;1-7(9)8-5-3-2-4-6-8;1-5-3-6(2)10-8(11)7(5)4-9;6-4-2-1-3-8-5(4)7;1-4(6)3-5(7)8-2/h5-13,17H,14H2,1-4H3,(H,27,31)(H,28,30);4-12H,1-3H3;3-11H,1-2H3,(H,20,21);3-5H,1-2H3,(H,11,12);2-7H,1H3;3H,4,9H2,1-2H3,(H,10,11);1-3H,(H2,7,8);3H2,1-2H3.
What are the key properties of 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;3-iodopyridin-2-amine;methyl 2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 3-oxobutanoate;2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid?
3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;3-iodopyridin-2-amine;methyl 2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 3-oxobutanoate;2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid has a molecular weight of 1852.78 g/mol, XLogP of 18.24, 16 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4,6-dimethyl-1H-pyridin-2-one;1-bromoethylbenzene;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxamide;3-iodopyridin-2-amine;methyl 2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate;methyl 3-oxobutanoate;2-methyl-1-(1-phenylethyl)pyrrolo[2,3-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 157198563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).