3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(1S,3R,5S)-2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[3.2.0]heptan-3-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C33H35ClN6O3 — CID 163224492

About 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(1S,3R,5S)-2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[3.2.0]heptan-3-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(1S,3R,5S)-2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[3.2.0]heptan-3-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 163224492) has the molecular formula C33H35ClN6O3 and a molecular weight of 599.14 g/mol. Its IUPAC name is 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(1S,3R,5S)-2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[3.2.0]heptan-3-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(1S,3R,5S)-2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[3.2.0]heptan-3-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• PubChem CID: 163224492
• Molecular Formula: C33H35ClN6O3
• Molecular Weight: 599.14 g/mol
• Exact Mass: 598.25
• IUPAC Name: 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(1S,3R,5S)-2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[3.2.0]heptan-3-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• SMILES: COc1c(Cl)cccc1Nc1c(-c2ccncc2C#C[C@H]2C[C@@H]3CC[C@@H]3N2C(=O)/C=C/CN(C)C)[nH]c2c1C(=O)NCC2
• InChI: InChI=1S/C33H35ClN6O3/c1-39(2)17-5-8-28(41)40-22(18-20-10-12-27(20)40)11-9-21-19-35-15-13-23(21)30-31(29-25(37-30)14-16-36-33(29)42)38-26-7-4-6-24(34)32(26)43-3/h4-8,13,15,19-20,22,27,37-38H,10,12,14,16-18H2,1-3H3,(H,36,42)/b8-5+/t20-,22-,27-/m0/s1
• InChIKey: QIIAWQSNFMSCEM-DTTIUHLJSA-N
• XLogP: 4.62
• TPSA: 102.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.14
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(1S,3R,5S)-2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[3.2.0]heptan-3-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The IUPAC name of 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(1S,3R,5S)-2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[3.2.0]heptan-3-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 163224492) is 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(1S,3R,5S)-2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[3.2.0]heptan-3-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

What is the SMILES notation for 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(1S,3R,5S)-2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[3.2.0]heptan-3-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The canonical SMILES for 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(1S,3R,5S)-2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[3.2.0]heptan-3-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is COc1c(Cl)cccc1Nc1c(-c2ccncc2C#C[C@H]2C[C@@H]3CC[C@@H]3N2C(=O)/C=C/CN(C)C)[nH]c2c1C(=O)NCC2.

What is the InChIKey of 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(1S,3R,5S)-2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[3.2.0]heptan-3-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The InChIKey is QIIAWQSNFMSCEM-DTTIUHLJSA-N. The full InChI is InChI=1S/C33H35ClN6O3/c1-39(2)17-5-8-28(41)40-22(18-20-10-12-27(20)40)11-9-21-19-35-15-13-23(21)30-31(29-25(37-30)14-16-36-33(29)42)38-26-7-4-6-24(34)32(26)43-3/h4-8,13,15,19-20,22,27,37-38H,10,12,14,16-18H2,1-3H3,(H,36,42)/b8-5+/t20-,22-,27-/m0/s1.

What are the key properties of 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(1S,3R,5S)-2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[3.2.0]heptan-3-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(1S,3R,5S)-2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[3.2.0]heptan-3-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 599.14 g/mol, XLogP of 4.62, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-2-methoxyanilino)-2-[3-[2-[(1S,3R,5S)-2-[(E)-4-(dimethylamino)but-2-enoyl]-2-azabicyclo[3.2.0]heptan-3-yl]ethynyl]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 163224492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).