4-(2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)phenol

C25H19N3O — CID 137278025

IUPAC4-(2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)phenol
SMILESOc1ccc(-c2c3c(nc4c2CCc2cccnc2-4)-c2ncccc2CC3)cc1
InChIInChI=1S/C25H19N3O/c29-18-9-5-15(6-10-18)21-19-11-7-16-3-1-13-26-22(16)24(19)28-25-20(21)12-8-17-4-2-14-27-23(17)25/h1-6,9-10,13-14,29H,7-8,11-12H2
InChIKeyIYNAWIXQCGPUTE-UHFFFAOYSA-N
MW377.45 g/mol
LogP4.78
Rot. Bonds1

About 4-(2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)phenol

4-(2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)phenol (PubChem CID 137278025) has the molecular formula C25H19N3O and a molecular weight of 377.45 g/mol. Its IUPAC name is 4-(2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)phenol.

Molecular Properties

Compound Name4-(2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)phenol
PubChem CID137278025
Molecular FormulaC25H19N3O
Molecular Weight377.45 g/mol
Exact Mass377.15
IUPAC Name4-(2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)phenol
SMILESOc1ccc(-c2c3c(nc4c2CCc2cccnc2-4)-c2ncccc2CC3)cc1
InChIInChI=1S/C25H19N3O/c29-18-9-5-15(6-10-18)21-19-11-7-16-3-1-13-26-22(16)24(19)28-25-20(21)12-8-17-4-2-14-27-23(17)25/h1-6,9-10,13-14,29H,7-8,11-12H2
InChIKeyIYNAWIXQCGPUTE-UHFFFAOYSA-N
XLogP4.78
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-(2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)phenol with MolForge

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Related Compounds

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CID 219962
5-[(4-Benzylpiperazin-1-yl)methyl]quinolin-8-ol
CID 651866
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CID 1090308
4-(4-Methoxyphenyl)-2,2':6',2''-terpyridine
CID 4105676
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CID 15281331

Frequently Asked Questions

What is the IUPAC name of 4-(2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)phenol?
The IUPAC name of 4-(2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)phenol (CID 137278025) is 4-(2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)phenol.
What is the SMILES notation for 4-(2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)phenol?
The canonical SMILES for 4-(2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)phenol is Oc1ccc(-c2c3c(nc4c2CCc2cccnc2-4)-c2ncccc2CC3)cc1.
What is the InChIKey of 4-(2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)phenol?
The InChIKey is IYNAWIXQCGPUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O/c29-18-9-5-15(6-10-18)21-19-11-7-16-3-1-13-26-22(16)24(19)28-25-20(21)12-8-17-4-2-14-27-23(17)25/h1-6,9-10,13-14,29H,7-8,11-12H2.
What are the key properties of 4-(2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)phenol?
4-(2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)phenol has a molecular weight of 377.45 g/mol, XLogP of 4.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5,21-triazapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaen-13-yl)phenol is sourced from PubChem (CID 137278025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).