17-[pyridin-4-yl(quinolin-7-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene

C33H21N4OP — CID 134336279

About 17-[pyridin-4-yl(quinolin-7-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene

17-[pyridin-4-yl(quinolin-7-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene (PubChem CID 134336279) has the molecular formula C33H21N4OP and a molecular weight of 520.53 g/mol. Its IUPAC name is 17-[pyridin-4-yl(quinolin-7-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene.

Molecular Properties

• Compound Name: 17-[pyridin-4-yl(quinolin-7-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
• PubChem CID: 134336279
• Molecular Formula: C33H21N4OP
• Molecular Weight: 520.53 g/mol
• Exact Mass: 520.15
• IUPAC Name: 17-[pyridin-4-yl(quinolin-7-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
• SMILES: O=P(c1ccncc1)(c1ccc2cccnc2c1)c1ccc2nc3c4ccccc4c4ccccc4n3c2c1
• InChI: InChI=1S/C33H21N4OP/c38-39(23-15-18-34-19-16-23,24-12-11-22-6-5-17-35-30(22)20-24)25-13-14-29-32(21-25)37-31-10-4-3-8-27(31)26-7-1-2-9-28(26)33(37)36-29/h1-21H
• InChIKey: DLJLIGGIKLUNCI-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 60.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.53
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-[pyridin-4-yl(quinolin-7-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene?

The IUPAC name of 17-[pyridin-4-yl(quinolin-7-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene (CID 134336279) is 17-[pyridin-4-yl(quinolin-7-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene.

What is the SMILES notation for 17-[pyridin-4-yl(quinolin-7-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene?

The canonical SMILES for 17-[pyridin-4-yl(quinolin-7-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene is O=P(c1ccncc1)(c1ccc2cccnc2c1)c1ccc2nc3c4ccccc4c4ccccc4n3c2c1.

What is the InChIKey of 17-[pyridin-4-yl(quinolin-7-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene?

The InChIKey is DLJLIGGIKLUNCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21N4OP/c38-39(23-15-18-34-19-16-23,24-12-11-22-6-5-17-35-30(22)20-24)25-13-14-29-32(21-25)37-31-10-4-3-8-27(31)26-7-1-2-9-28(26)33(37)36-29/h1-21H.

What are the key properties of 17-[pyridin-4-yl(quinolin-7-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene?

17-[pyridin-4-yl(quinolin-7-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene has a molecular weight of 520.53 g/mol, XLogP of 6.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[pyridin-4-yl(quinolin-7-yl)phosphoryl]-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 134336279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).