3-(3-chloro-2-methoxyanilino)-2-[3-[[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]morpholin-3-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

C30H35ClN6O5 — CID 163224359

About 3-(3-chloro-2-methoxyanilino)-2-[3-[[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]morpholin-3-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one

3-(3-chloro-2-methoxyanilino)-2-[3-[[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]morpholin-3-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (PubChem CID 163224359) has the molecular formula C30H35ClN6O5 and a molecular weight of 595.10 g/mol. Its IUPAC name is 3-(3-chloro-2-methoxyanilino)-2-[3-[[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]morpholin-3-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one.

Molecular Properties

• Compound Name: 3-(3-chloro-2-methoxyanilino)-2-[3-[[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]morpholin-3-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• PubChem CID: 163224359
• Molecular Formula: C30H35ClN6O5
• Molecular Weight: 595.10 g/mol
• Exact Mass: 594.24
• IUPAC Name: 3-(3-chloro-2-methoxyanilino)-2-[3-[[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]morpholin-3-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one
• SMILES: COc1c(Cl)cccc1Nc1c(-c2ccncc2OC[C@H]2COCCN2C(=O)/C=C/CN(C)C)[nH]c2c1C(=O)NCC2
• InChI: InChI=1S/C30H35ClN6O5/c1-36(2)13-5-8-25(38)37-14-15-41-17-19(37)18-42-24-16-32-11-9-20(24)27-28(26-22(34-27)10-12-33-30(26)39)35-23-7-4-6-21(31)29(23)40-3/h4-9,11,16,19,34-35H,10,12-15,17-18H2,1-3H3,(H,33,39)/b8-5+/t19-/m1/s1
• InChIKey: JINAMBFVGADFNK-MTCRFPMVSA-N
• XLogP: 3.49
• TPSA: 121.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.10
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-(3-chloro-2-methoxyanilino)-2-[3-[[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]morpholin-3-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one (CID 163224359) is 3-(3-chloro-2-methoxyanilino)-2-[3-[[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]morpholin-3-yl]methoxy]-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-[[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]morpholin-3-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one?

The canonical SMILES for 3-(3-chloro-2-methoxyanilino)-2-[3-[[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]morpholin-3-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is COc1c(Cl)cccc1Nc1c(-c2ccncc2OC[C@H]2COCCN2C(=O)/C=C/CN(C)C)[nH]c2c1C(=O)NCC2.

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

The InChIKey is JINAMBFVGADFNK-MTCRFPMVSA-N. The full InChI is InChI=1S/C30H35ClN6O5/c1-36(2)13-5-8-25(38)37-14-15-41-17-19(37)18-42-24-16-32-11-9-20(24)27-28(26-22(34-27)10-12-33-30(26)39)35-23-7-4-6-21(31)29(23)40-3/h4-9,11,16,19,34-35H,10,12-15,17-18H2,1-3H3,(H,33,39)/b8-5+/t19-/m1/s1.

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

3-(3-chloro-2-methoxyanilino)-2-[3-[[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]morpholin-3-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one has a molecular weight of 595.10 g/mol, XLogP of 3.49, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-2-methoxyanilino)-2-[3-[[(3R)-4-[(E)-4-(dimethylamino)but-2-enoyl]morpholin-3-yl]methoxy]-4-pyridinyl]-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-4-one is sourced from PubChem (CID 163224359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).