17-methoxy-16-[(4-nitrophenyl)methoxy]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene

C26H24N2O6 — CID 164625554

IUPAC17-methoxy-16-[(4-nitrophenyl)methoxy]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
SMILESCOc1ccc2c(c1OCc1ccc([N+](=O)[O-])cc1)CN1CCc3cc4c(cc3C1C2)OCO4
InChIInChI=1S/C26H24N2O6/c1-31-23-7-4-17-10-22-20-12-25-24(33-15-34-25)11-18(20)8-9-27(22)13-21(17)26(23)32-14-16-2-5-19(6-3-16)28(29)30/h2-7,11-12,22H,8-10,13-15H2,1H3
InChIKeyRHHOVNNOHOBTCP-UHFFFAOYSA-N
MW460.49 g/mol
LogP4.57
Rot. Bonds5

About 17-methoxy-16-[(4-nitrophenyl)methoxy]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene

17-methoxy-16-[(4-nitrophenyl)methoxy]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene (PubChem CID 164625554) has the molecular formula C26H24N2O6 and a molecular weight of 460.49 g/mol. Its IUPAC name is 17-methoxy-16-[(4-nitrophenyl)methoxy]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene.

Molecular Properties

Compound Name17-methoxy-16-[(4-nitrophenyl)methoxy]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
PubChem CID164625554
Molecular FormulaC26H24N2O6
Molecular Weight460.49 g/mol
Exact Mass460.16
IUPAC Name17-methoxy-16-[(4-nitrophenyl)methoxy]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene
SMILESCOc1ccc2c(c1OCc1ccc([N+](=O)[O-])cc1)CN1CCc3cc4c(cc3C1C2)OCO4
InChIInChI=1S/C26H24N2O6/c1-31-23-7-4-17-10-22-20-12-25-24(33-15-34-25)11-18(20)8-9-27(22)13-21(17)26(23)32-14-16-2-5-19(6-3-16)28(29)30/h2-7,11-12,22H,8-10,13-15H2,1H3
InChIKeyRHHOVNNOHOBTCP-UHFFFAOYSA-N
XLogP4.57
TPSA83.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 17-methoxy-16-[(4-nitrophenyl)methoxy]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 17-methoxy-16-[(4-nitrophenyl)methoxy]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene?
The IUPAC name of 17-methoxy-16-[(4-nitrophenyl)methoxy]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene (CID 164625554) is 17-methoxy-16-[(4-nitrophenyl)methoxy]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene.
What is the SMILES notation for 17-methoxy-16-[(4-nitrophenyl)methoxy]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene?
The canonical SMILES for 17-methoxy-16-[(4-nitrophenyl)methoxy]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene is COc1ccc2c(c1OCc1ccc([N+](=O)[O-])cc1)CN1CCc3cc4c(cc3C1C2)OCO4.
What is the InChIKey of 17-methoxy-16-[(4-nitrophenyl)methoxy]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene?
The InChIKey is RHHOVNNOHOBTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O6/c1-31-23-7-4-17-10-22-20-12-25-24(33-15-34-25)11-18(20)8-9-27(22)13-21(17)26(23)32-14-16-2-5-19(6-3-16)28(29)30/h2-7,11-12,22H,8-10,13-15H2,1H3.
What are the key properties of 17-methoxy-16-[(4-nitrophenyl)methoxy]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene?
17-methoxy-16-[(4-nitrophenyl)methoxy]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene has a molecular weight of 460.49 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methoxy-16-[(4-nitrophenyl)methoxy]-5,7-dioxa-13-azapentacyclo[11.8.0.02,10.04,8.015,20]henicosa-2,4(8),9,15(20),16,18-hexaene is sourced from PubChem (CID 164625554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).