4-[(5-indazol-2-yl-3-pyridinyl)oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

C33H24N6O — CID 140879977

IUPAC4-[(5-indazol-2-yl-3-pyridinyl)oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
SMILESCC(C)c1cccc2c1c1ncc(Oc3cncc(-n4cc5ccccc5n4)c3)cc1c1nc3ccccc3n21
InChIInChI=1S/C33H24N6O/c1-20(2)25-9-7-13-30-31(25)32-26(33-36-28-11-5-6-12-29(28)39(30)33)15-24(18-35-32)40-23-14-22(16-34-17-23)38-19-21-8-3-4-10-27(21)37-38/h3-20H,1-2H3
InChIKeyNHZJPLKHZYEUNN-UHFFFAOYSA-N
MW520.60 g/mol
LogP7.84
Rot. Bonds4

About 4-[(5-indazol-2-yl-3-pyridinyl)oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene

4-[(5-indazol-2-yl-3-pyridinyl)oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[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 140879977) has the molecular formula C33H24N6O and a molecular weight of 520.60 g/mol. Its IUPAC name is 4-[(5-indazol-2-yl-3-pyridinyl)oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[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 Name4-[(5-indazol-2-yl-3-pyridinyl)oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
PubChem CID140879977
Molecular FormulaC33H24N6O
Molecular Weight520.60 g/mol
Exact Mass520.20
IUPAC Name4-[(5-indazol-2-yl-3-pyridinyl)oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene
SMILESCC(C)c1cccc2c1c1ncc(Oc3cncc(-n4cc5ccccc5n4)c3)cc1c1nc3ccccc3n21
InChIInChI=1S/C33H24N6O/c1-20(2)25-9-7-13-30-31(25)32-26(33-36-28-11-5-6-12-29(28)39(30)33)15-24(18-35-32)40-23-14-22(16-34-17-23)38-19-21-8-3-4-10-27(21)37-38/h3-20H,1-2H3
InChIKeyNHZJPLKHZYEUNN-UHFFFAOYSA-N
XLogP7.84
TPSA70.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.60
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-indazol-2-yl-3-pyridinyl)oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[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-[(5-indazol-2-yl-3-pyridinyl)oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene (CID 140879977) is 4-[(5-indazol-2-yl-3-pyridinyl)oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[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-[(5-indazol-2-yl-3-pyridinyl)oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[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-[(5-indazol-2-yl-3-pyridinyl)oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene is CC(C)c1cccc2c1c1ncc(Oc3cncc(-n4cc5ccccc5n4)c3)cc1c1nc3ccccc3n21.
What is the InChIKey of 4-[(5-indazol-2-yl-3-pyridinyl)oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[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 NHZJPLKHZYEUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N6O/c1-20(2)25-9-7-13-30-31(25)32-26(33-36-28-11-5-6-12-29(28)39(30)33)15-24(18-35-32)40-23-14-22(16-34-17-23)38-19-21-8-3-4-10-27(21)37-38/h3-20H,1-2H3.
What are the key properties of 4-[(5-indazol-2-yl-3-pyridinyl)oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaene?
4-[(5-indazol-2-yl-3-pyridinyl)oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[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 520.60 g/mol, XLogP of 7.84, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-indazol-2-yl-3-pyridinyl)oxy]-9-propan-2-yl-6,14,21-triazapentacyclo[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 140879977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).