1-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]-3-(1,2,4-triazol-4-yl)propan-2-ol

C24H23N4O5+ — CID 166625615

IUPAC1-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]-3-(1,2,4-triazol-4-yl)propan-2-ol
SMILESCOc1ccc2cc3[n+](cc2c1OCC(O)Cn1cnnc1)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C24H23N4O5/c1-30-21-3-2-15-6-20-18-8-23-22(32-14-33-23)7-16(18)4-5-28(20)10-19(15)24(21)31-11-17(29)9-27-12-25-26-13-27/h2-3,6-8,10,12-13,17,29H,4-5,9,11,14H2,1H3/q+1
InChIKeyQUWWXCACBVKBLA-UHFFFAOYSA-N
MW447.47 g/mol
LogP2.12
Rot. Bonds6

About 1-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]-3-(1,2,4-triazol-4-yl)propan-2-ol

1-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]-3-(1,2,4-triazol-4-yl)propan-2-ol (PubChem CID 166625615) has the molecular formula C24H23N4O5+ and a molecular weight of 447.47 g/mol. Its IUPAC name is 1-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]-3-(1,2,4-triazol-4-yl)propan-2-ol.

Molecular Properties

Compound Name1-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]-3-(1,2,4-triazol-4-yl)propan-2-ol
PubChem CID166625615
Molecular FormulaC24H23N4O5+
Molecular Weight447.47 g/mol
Exact Mass447.17
IUPAC Name1-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]-3-(1,2,4-triazol-4-yl)propan-2-ol
SMILESCOc1ccc2cc3[n+](cc2c1OCC(O)Cn1cnnc1)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C24H23N4O5/c1-30-21-3-2-15-6-20-18-8-23-22(32-14-33-23)7-16(18)4-5-28(20)10-19(15)24(21)31-11-17(29)9-27-12-25-26-13-27/h2-3,6-8,10,12-13,17,29H,4-5,9,11,14H2,1H3/q+1
InChIKeyQUWWXCACBVKBLA-UHFFFAOYSA-N
XLogP2.12
TPSA91.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]-3-(1,2,4-triazol-4-yl)propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]-3-(1,2,4-triazol-4-yl)propan-2-ol?
The IUPAC name of 1-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]-3-(1,2,4-triazol-4-yl)propan-2-ol (CID 166625615) is 1-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]-3-(1,2,4-triazol-4-yl)propan-2-ol.
What is the SMILES notation for 1-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]-3-(1,2,4-triazol-4-yl)propan-2-ol?
The canonical SMILES for 1-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]-3-(1,2,4-triazol-4-yl)propan-2-ol is COc1ccc2cc3[n+](cc2c1OCC(O)Cn1cnnc1)CCc1cc2c(cc1-3)OCO2.
What is the InChIKey of 1-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]-3-(1,2,4-triazol-4-yl)propan-2-ol?
The InChIKey is QUWWXCACBVKBLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N4O5/c1-30-21-3-2-15-6-20-18-8-23-22(32-14-33-23)7-16(18)4-5-28(20)10-19(15)24(21)31-11-17(29)9-27-12-25-26-13-27/h2-3,6-8,10,12-13,17,29H,4-5,9,11,14H2,1H3/q+1.
What are the key properties of 1-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]-3-(1,2,4-triazol-4-yl)propan-2-ol?
1-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]-3-(1,2,4-triazol-4-yl)propan-2-ol has a molecular weight of 447.47 g/mol, XLogP of 2.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(17-methoxy-5,7-dioxa-13-azoniapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-1(13),2,4(8),9,14,16,18,20-octaen-16-yl)oxy]-3-(1,2,4-triazol-4-yl)propan-2-ol is sourced from PubChem (CID 166625615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).