MAHDAWIVQYOKQJ-UHFFFAOYSA-N

C₂₉H₂₈N₄O₃ — CID 118537354

About MAHDAWIVQYOKQJ-UHFFFAOYSA-N

MAHDAWIVQYOKQJ-UHFFFAOYSA-N (PubChem CID 118537354) has the molecular formula C₂₉H₂₈N₄O₃ and a molecular weight of 480.57 g/mol. Its IUPAC name is 2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: MAHDAWIVQYOKQJ-UHFFFAOYSA-N
• PubChem CID: 118537354
• Molecular Formula: C₂₉H₂₈N₄O₃
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.22
• IUPAC Name: 2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
• SMILES: CC1(COc2ccc(-c3ccnc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)COC1
• InChI: InChI=1S/C29H28N4O3/c1-29(17-35-18-29)19-36-27-7-4-21(14-22(27)16-30)24-8-9-31-28-25(24)15-26(32-28)20-2-5-23(6-3-20)33-10-12-34-13-11-33/h2-9,14-15H,10-13,17-19H2,1H3,(H,31,32)
• InChIKey: MAHDAWIVQYOKQJ-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 83.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of MAHDAWIVQYOKQJ-UHFFFAOYSA-N?

The IUPAC name of MAHDAWIVQYOKQJ-UHFFFAOYSA-N (CID 118537354) is 2-[(3-methyloxetan-3-yl)methoxy]-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.

What is the SMILES notation for MAHDAWIVQYOKQJ-UHFFFAOYSA-N?

The canonical SMILES for MAHDAWIVQYOKQJ-UHFFFAOYSA-N is CC1(COc2ccc(-c3ccnc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)COC1.

What is the InChIKey of MAHDAWIVQYOKQJ-UHFFFAOYSA-N?

The InChIKey is MAHDAWIVQYOKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3/c1-29(17-35-18-29)19-36-27-7-4-21(14-22(27)16-30)24-8-9-31-28-25(24)15-26(32-28)20-2-5-23(6-3-20)33-10-12-34-13-11-33/h2-9,14-15H,10-13,17-19H2,1H3,(H,31,32).

What are the key properties of MAHDAWIVQYOKQJ-UHFFFAOYSA-N?

MAHDAWIVQYOKQJ-UHFFFAOYSA-N has a molecular weight of 480.57 g/mol, XLogP of 5.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for MAHDAWIVQYOKQJ-UHFFFAOYSA-N is sourced from PubChem (CID 118537354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118537354 — identifiers, structure, computed properties (public domain)

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