3-(2-methoxy-3-methylanilino)-2-(3-methoxy-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1-pyrrolidin-1-ylprop-2-en-1-one

C28H33N5O4 — CID 163223787

About 3-(2-methoxy-3-methylanilino)-2-(3-methoxy-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1-pyrrolidin-1-ylprop-2-en-1-one

3-(2-methoxy-3-methylanilino)-2-(3-methoxy-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1-pyrrolidin-1-ylprop-2-en-1-one (PubChem CID 163223787) has the molecular formula C28H33N5O4 and a molecular weight of 503.60 g/mol. Its IUPAC name is 3-(2-methoxy-3-methylanilino)-2-(3-methoxy-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1-pyrrolidin-1-ylprop-2-en-1-one.

Molecular Properties

• Compound Name: 3-(2-methoxy-3-methylanilino)-2-(3-methoxy-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1-pyrrolidin-1-ylprop-2-en-1-one
• PubChem CID: 163223787
• Molecular Formula: C28H33N5O4
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.25
• IUPAC Name: 3-(2-methoxy-3-methylanilino)-2-(3-methoxy-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1-pyrrolidin-1-ylprop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC1.COc1cnccc1-c1[nH]c2c(c1Nc1cccc(C)c1OC)C(=O)NCC2
• InChI: InChI=1S/C21H22N4O3.C7H11NO/c1-12-5-4-6-15(20(12)28-3)25-19-17-14(8-10-23-21(17)26)24-18(19)13-7-9-22-11-16(13)27-2;1-2-7(9)8-5-3-4-6-8/h4-7,9,11,24-25H,8,10H2,1-3H3,(H,23,26);2H,1,3-6H2
• InChIKey: YULOVQJSFLUSCZ-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 108.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxy-3-methylanilino)-2-(3-methoxy-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1-pyrrolidin-1-ylprop-2-en-1-one?

The IUPAC name of 3-(2-methoxy-3-methylanilino)-2-(3-methoxy-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1-pyrrolidin-1-ylprop-2-en-1-one (CID 163223787) is 3-(2-methoxy-3-methylanilino)-2-(3-methoxy-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1-pyrrolidin-1-ylprop-2-en-1-one.

What is the SMILES notation for 3-(2-methoxy-3-methylanilino)-2-(3-methoxy-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1-pyrrolidin-1-ylprop-2-en-1-one?

The canonical SMILES for 3-(2-methoxy-3-methylanilino)-2-(3-methoxy-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1-pyrrolidin-1-ylprop-2-en-1-one is C=CC(=O)N1CCCC1.COc1cnccc1-c1[nH]c2c(c1Nc1cccc(C)c1OC)C(=O)NCC2.

What is the InChIKey of 3-(2-methoxy-3-methylanilino)-2-(3-methoxy-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1-pyrrolidin-1-ylprop-2-en-1-one?

The InChIKey is YULOVQJSFLUSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3.C7H11NO/c1-12-5-4-6-15(20(12)28-3)25-19-17-14(8-10-23-21(17)26)24-18(19)13-7-9-22-11-16(13)27-2;1-2-7(9)8-5-3-4-6-8/h4-7,9,11,24-25H,8,10H2,1-3H3,(H,23,26);2H,1,3-6H2.

What are the key properties of 3-(2-methoxy-3-methylanilino)-2-(3-methoxy-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1-pyrrolidin-1-ylprop-2-en-1-one?

3-(2-methoxy-3-methylanilino)-2-(3-methoxy-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1-pyrrolidin-1-ylprop-2-en-1-one has a molecular weight of 503.60 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-methoxy-3-methylanilino)-2-(3-methoxy-4-pyridinyl)-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one;1-pyrrolidin-1-ylprop-2-en-1-one is sourced from PubChem (CID 163223787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).