(E)-N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-4-(dimethylamino)-N-methylbut-2-enamide

C28H33ClN6O4 — CID 163298548

About (E)-N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-4-(dimethylamino)-N-methylbut-2-enamide

(E)-N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-4-(dimethylamino)-N-methylbut-2-enamide (PubChem CID 163298548) has the molecular formula C28H33ClN6O4 and a molecular weight of 553.06 g/mol. Its IUPAC name is (E)-N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-4-(dimethylamino)-N-methylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-4-(dimethylamino)-N-methylbut-2-enamide
• PubChem CID: 163298548
• Molecular Formula: C28H33ClN6O4
• Molecular Weight: 553.06 g/mol
• Exact Mass: 552.23
• IUPAC Name: (E)-N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-4-(dimethylamino)-N-methylbut-2-enamide
• SMILES: COc1c(Cl)cccc1Nc1c(-c2ccncc2OCCN(C)C(=O)/C=C/CN(C)C)[nH]c2c1C(=O)NCC2
• InChI: InChI=1S/C28H33ClN6O4/c1-34(2)14-6-9-23(36)35(3)15-16-39-22-17-30-12-10-18(22)25-26(24-20(32-25)11-13-31-28(24)37)33-21-8-5-7-19(29)27(21)38-4/h5-10,12,17,32-33H,11,13-16H2,1-4H3,(H,31,37)/b9-6+
• InChIKey: SAURTZPLLJYSCV-RMKNXTFCSA-N
• XLogP: 3.72
• TPSA: 111.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.06
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-4-(dimethylamino)-N-methylbut-2-enamide?

The IUPAC name of (E)-N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-4-(dimethylamino)-N-methylbut-2-enamide (CID 163298548) is (E)-N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-4-(dimethylamino)-N-methylbut-2-enamide.

What is the SMILES notation for (E)-N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-4-(dimethylamino)-N-methylbut-2-enamide?

The canonical SMILES for (E)-N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-4-(dimethylamino)-N-methylbut-2-enamide is COc1c(Cl)cccc1Nc1c(-c2ccncc2OCCN(C)C(=O)/C=C/CN(C)C)[nH]c2c1C(=O)NCC2.

What is the InChIKey of (E)-N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-4-(dimethylamino)-N-methylbut-2-enamide?

The InChIKey is SAURTZPLLJYSCV-RMKNXTFCSA-N. The full InChI is InChI=1S/C28H33ClN6O4/c1-34(2)14-6-9-23(36)35(3)15-16-39-22-17-30-12-10-18(22)25-26(24-20(32-25)11-13-31-28(24)37)33-21-8-5-7-19(29)27(21)38-4/h5-10,12,17,32-33H,11,13-16H2,1-4H3,(H,31,37)/b9-6+.

What are the key properties of (E)-N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-4-(dimethylamino)-N-methylbut-2-enamide?

(E)-N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-4-(dimethylamino)-N-methylbut-2-enamide has a molecular weight of 553.06 g/mol, XLogP of 3.72, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[[4-[3-(3-chloro-2-methoxyanilino)-4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl]-3-pyridinyl]oxy]ethyl]-4-(dimethylamino)-N-methylbut-2-enamide is sourced from PubChem (CID 163298548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).