17-methoxy-N-(2-morpholin-4-ylethyl)-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-amine

C25H28N3O4+ — CID 25070412

IUPAC17-methoxy-N-(2-morpholin-4-ylethyl)-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-amine
SMILESCOc1ccc2cc3[n+](cc2c1NCCN1CCOCC1)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C25H27N3O4/c1-29-22-3-2-17-12-21-19-14-24-23(31-16-32-24)13-18(19)4-6-28(21)15-20(17)25(22)26-5-7-27-8-10-30-11-9-27/h2-3,12-15H,4-11,16H2,1H3/p+1
InChIKeyCUBWHZMEUVXQSG-UHFFFAOYSA-O
MW434.52 g/mol
LogP2.83
Rot. Bonds5

About 17-methoxy-N-(2-morpholin-4-ylethyl)-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-amine

17-methoxy-N-(2-morpholin-4-ylethyl)-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-amine (PubChem CID 25070412) has the molecular formula C25H28N3O4+ and a molecular weight of 434.52 g/mol. Its IUPAC name is 17-methoxy-N-(2-morpholin-4-ylethyl)-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-amine.

Molecular Properties

Compound Name17-methoxy-N-(2-morpholin-4-ylethyl)-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-amine
PubChem CID25070412
Molecular FormulaC25H28N3O4+
Molecular Weight434.52 g/mol
Exact Mass434.21
IUPAC Name17-methoxy-N-(2-morpholin-4-ylethyl)-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-amine
SMILESCOc1ccc2cc3[n+](cc2c1NCCN1CCOCC1)CCc1cc2c(cc1-3)OCO2
InChIInChI=1S/C25H27N3O4/c1-29-22-3-2-17-12-21-19-14-24-23(31-16-32-24)13-18(19)4-6-28(21)15-20(17)25(22)26-5-7-27-8-10-30-11-9-27/h2-3,12-15H,4-11,16H2,1H3/p+1
InChIKeyCUBWHZMEUVXQSG-UHFFFAOYSA-O
XLogP2.83
TPSA56.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 17-methoxy-N-(2-morpholin-4-ylethyl)-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-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-methoxy-N-(2-morpholin-4-ylethyl)-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-amine?
The IUPAC name of 17-methoxy-N-(2-morpholin-4-ylethyl)-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-amine (CID 25070412) is 17-methoxy-N-(2-morpholin-4-ylethyl)-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-amine.
What is the SMILES notation for 17-methoxy-N-(2-morpholin-4-ylethyl)-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-amine?
The canonical SMILES for 17-methoxy-N-(2-morpholin-4-ylethyl)-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-amine is COc1ccc2cc3[n+](cc2c1NCCN1CCOCC1)CCc1cc2c(cc1-3)OCO2.
What is the InChIKey of 17-methoxy-N-(2-morpholin-4-ylethyl)-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-amine?
The InChIKey is CUBWHZMEUVXQSG-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H27N3O4/c1-29-22-3-2-17-12-21-19-14-24-23(31-16-32-24)13-18(19)4-6-28(21)15-20(17)25(22)26-5-7-27-8-10-30-11-9-27/h2-3,12-15H,4-11,16H2,1H3/p+1.
What are the key properties of 17-methoxy-N-(2-morpholin-4-ylethyl)-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-amine?
17-methoxy-N-(2-morpholin-4-ylethyl)-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-amine has a molecular weight of 434.52 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methoxy-N-(2-morpholin-4-ylethyl)-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-amine is sourced from PubChem (CID 25070412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).