20-(3-imidazol-1-ylpropyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione;dihydrochloride

C25H23Cl2N3O6 — CID 11519396

IUPAC20-(3-imidazol-1-ylpropyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione;dihydrochloride
SMILESCOc1cc2c3c(n(CCCn4ccnc4)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2.Cl.Cl
InChIInChI=1S/C25H21N3O6.2ClH/c1-31-18-8-14-17(11-19(18)32-2)25(30)28(6-3-5-27-7-4-26-12-27)23-15-9-20-21(34-13-33-20)10-16(15)24(29)22(14)23;;/h4,7-12H,3,5-6,13H2,1-2H3;2*1H
InChIKeyZUNQSOCXJAIWPX-UHFFFAOYSA-N
MW532.38 g/mol
LogP4.09
Rot. Bonds6

About 20-(3-imidazol-1-ylpropyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione;dihydrochloride

20-(3-imidazol-1-ylpropyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione;dihydrochloride (PubChem CID 11519396) has the molecular formula C25H23Cl2N3O6 and a molecular weight of 532.38 g/mol. Its IUPAC name is 20-(3-imidazol-1-ylpropyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione;dihydrochloride.

Molecular Properties

Compound Name20-(3-imidazol-1-ylpropyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione;dihydrochloride
PubChem CID11519396
Molecular FormulaC25H23Cl2N3O6
Molecular Weight532.38 g/mol
Exact Mass531.10
IUPAC Name20-(3-imidazol-1-ylpropyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione;dihydrochloride
SMILESCOc1cc2c3c(n(CCCn4ccnc4)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2.Cl.Cl
InChIInChI=1S/C25H21N3O6.2ClH/c1-31-18-8-14-17(11-19(18)32-2)25(30)28(6-3-5-27-7-4-26-12-27)23-15-9-20-21(34-13-33-20)10-16(15)24(29)22(14)23;;/h4,7-12H,3,5-6,13H2,1-2H3;2*1H
InChIKeyZUNQSOCXJAIWPX-UHFFFAOYSA-N
XLogP4.09
TPSA93.81 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.38
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}

Analyze 20-(3-imidazol-1-ylpropyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-(3-imidazol-1-ylpropyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione;dihydrochloride?
The IUPAC name of 20-(3-imidazol-1-ylpropyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione;dihydrochloride (CID 11519396) is 20-(3-imidazol-1-ylpropyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione;dihydrochloride.
What is the SMILES notation for 20-(3-imidazol-1-ylpropyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione;dihydrochloride?
The canonical SMILES for 20-(3-imidazol-1-ylpropyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione;dihydrochloride is COc1cc2c3c(n(CCCn4ccnc4)c(=O)c2cc1OC)-c1cc2c(cc1C3=O)OCO2.Cl.Cl.
What is the InChIKey of 20-(3-imidazol-1-ylpropyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione;dihydrochloride?
The InChIKey is ZUNQSOCXJAIWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O6.2ClH/c1-31-18-8-14-17(11-19(18)32-2)25(30)28(6-3-5-27-7-4-26-12-27)23-15-9-20-21(34-13-33-20)10-16(15)24(29)22(14)23;;/h4,7-12H,3,5-6,13H2,1-2H3;2*1H.
What are the key properties of 20-(3-imidazol-1-ylpropyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione;dihydrochloride?
20-(3-imidazol-1-ylpropyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione;dihydrochloride has a molecular weight of 532.38 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 20-(3-imidazol-1-ylpropyl)-15,16-dimethoxy-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13,15,17-heptaene-11,19-dione;dihydrochloride is sourced from PubChem (CID 11519396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).