15-hydroxy-20-(3-imidazol-1-ylpropyl)-16-methoxy-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

C24H19N3O6 — CID 71459021

IUPAC15-hydroxy-20-(3-imidazol-1-ylpropyl)-16-methoxy-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
SMILESCOc1cc2c(=O)n(CCCn3ccnc3)c3c(c2cc1O)C(=O)c1cc2c(cc1-3)OCO2
InChIInChI=1S/C24H19N3O6/c1-31-18-10-16-13(7-17(18)28)21-22(27(24(16)30)5-2-4-26-6-3-25-11-26)14-8-19-20(33-12-32-19)9-15(14)23(21)29/h3,6-11,28H,2,4-5,12H2,1H3
InChIKeyKNBSZXMDORKFHN-UHFFFAOYSA-N
MW445.43 g/mol
LogP2.94
Rot. Bonds5

About 15-hydroxy-20-(3-imidazol-1-ylpropyl)-16-methoxy-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

15-hydroxy-20-(3-imidazol-1-ylpropyl)-16-methoxy-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 (PubChem CID 71459021) has the molecular formula C24H19N3O6 and a molecular weight of 445.43 g/mol. Its IUPAC name is 15-hydroxy-20-(3-imidazol-1-ylpropyl)-16-methoxy-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.

Molecular Properties

Compound Name15-hydroxy-20-(3-imidazol-1-ylpropyl)-16-methoxy-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
PubChem CID71459021
Molecular FormulaC24H19N3O6
Molecular Weight445.43 g/mol
Exact Mass445.13
IUPAC Name15-hydroxy-20-(3-imidazol-1-ylpropyl)-16-methoxy-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
SMILESCOc1cc2c(=O)n(CCCn3ccnc3)c3c(c2cc1O)C(=O)c1cc2c(cc1-3)OCO2
InChIInChI=1S/C24H19N3O6/c1-31-18-10-16-13(7-17(18)28)21-22(27(24(16)30)5-2-4-26-6-3-25-11-26)14-8-19-20(33-12-32-19)9-15(14)23(21)29/h3,6-11,28H,2,4-5,12H2,1H3
InChIKeyKNBSZXMDORKFHN-UHFFFAOYSA-N
XLogP2.94
TPSA104.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 15-hydroxy-20-(3-imidazol-1-ylpropyl)-16-methoxy-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?
The IUPAC name of 15-hydroxy-20-(3-imidazol-1-ylpropyl)-16-methoxy-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 (CID 71459021) is 15-hydroxy-20-(3-imidazol-1-ylpropyl)-16-methoxy-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.
What is the SMILES notation for 15-hydroxy-20-(3-imidazol-1-ylpropyl)-16-methoxy-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?
The canonical SMILES for 15-hydroxy-20-(3-imidazol-1-ylpropyl)-16-methoxy-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 is COc1cc2c(=O)n(CCCn3ccnc3)c3c(c2cc1O)C(=O)c1cc2c(cc1-3)OCO2.
What is the InChIKey of 15-hydroxy-20-(3-imidazol-1-ylpropyl)-16-methoxy-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?
The InChIKey is KNBSZXMDORKFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O6/c1-31-18-10-16-13(7-17(18)28)21-22(27(24(16)30)5-2-4-26-6-3-25-11-26)14-8-19-20(33-12-32-19)9-15(14)23(21)29/h3,6-11,28H,2,4-5,12H2,1H3.
What are the key properties of 15-hydroxy-20-(3-imidazol-1-ylpropyl)-16-methoxy-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?
15-hydroxy-20-(3-imidazol-1-ylpropyl)-16-methoxy-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 has a molecular weight of 445.43 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 15-hydroxy-20-(3-imidazol-1-ylpropyl)-16-methoxy-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 is sourced from PubChem (CID 71459021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).