4-[3-(1-methyl-2H-imidazo[4,5-b]pyridin-3-yl)phenoxy]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

C32H23N5O — CID 140593854

About 4-[3-(1-methyl-2H-imidazo[4,5-b]pyridin-3-yl)phenoxy]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

4-[3-(1-methyl-2H-imidazo[4,5-b]pyridin-3-yl)phenoxy]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (PubChem CID 140593854) has the molecular formula C32H23N5O and a molecular weight of 493.57 g/mol. Its IUPAC name is 4-[3-(1-methyl-2H-imidazo[4,5-b]pyridin-3-yl)phenoxy]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

Molecular Properties

• Compound Name: 4-[3-(1-methyl-2H-imidazo[4,5-b]pyridin-3-yl)phenoxy]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
• PubChem CID: 140593854
• Molecular Formula: C32H23N5O
• Molecular Weight: 493.57 g/mol
• Exact Mass: 493.19
• IUPAC Name: 4-[3-(1-methyl-2H-imidazo[4,5-b]pyridin-3-yl)phenoxy]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
• SMILES: CN1CN(c2cccc(Oc3ccc4c5ccccc5n5c6ccccc6nc5c4c3)c2)c2ncccc21
• InChI: InChI=1S/C32H23N5O/c1-35-20-36(32-30(35)14-7-17-33-32)21-8-6-9-22(18-21)38-23-15-16-24-25-10-2-4-12-28(25)37-29-13-5-3-11-27(29)34-31(37)26(24)19-23/h2-19H,20H2,1H3
• InChIKey: QGQGRDZXWDHANC-UHFFFAOYSA-N
• XLogP: 7.53
• TPSA: 45.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.57
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-methyl-2H-imidazo[4,5-b]pyridin-3-yl)phenoxy]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The IUPAC name of 4-[3-(1-methyl-2H-imidazo[4,5-b]pyridin-3-yl)phenoxy]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (CID 140593854) is 4-[3-(1-methyl-2H-imidazo[4,5-b]pyridin-3-yl)phenoxy]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene.

What is the SMILES notation for 4-[3-(1-methyl-2H-imidazo[4,5-b]pyridin-3-yl)phenoxy]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The canonical SMILES for 4-[3-(1-methyl-2H-imidazo[4,5-b]pyridin-3-yl)phenoxy]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is CN1CN(c2cccc(Oc3ccc4c5ccccc5n5c6ccccc6nc5c4c3)c2)c2ncccc21.

What is the InChIKey of 4-[3-(1-methyl-2H-imidazo[4,5-b]pyridin-3-yl)phenoxy]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

The InChIKey is QGQGRDZXWDHANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23N5O/c1-35-20-36(32-30(35)14-7-17-33-32)21-8-6-9-22(18-21)38-23-15-16-24-25-10-2-4-12-28(25)37-29-13-5-3-11-27(29)34-31(37)26(24)19-23/h2-19H,20H2,1H3.

What are the key properties of 4-[3-(1-methyl-2H-imidazo[4,5-b]pyridin-3-yl)phenoxy]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?

4-[3-(1-methyl-2H-imidazo[4,5-b]pyridin-3-yl)phenoxy]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene has a molecular weight of 493.57 g/mol, XLogP of 7.53, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(1-methyl-2H-imidazo[4,5-b]pyridin-3-yl)phenoxy]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is sourced from PubChem (CID 140593854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).