5-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione

C38H20N2O4 — CID 164707174

IUPAC5-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione
SMILESO=c1c2ccccc2n2c3ccc(-c4ccc5c(c4)Oc4cccc6c4N5c4ccccc4O6)cc3c(=O)c3cccc1c32
InChIInChI=1S/C38H20N2O4/c41-37-23-7-1-2-10-27(23)39-28-17-15-21(19-26(28)38(42)25-9-5-8-24(37)35(25)39)22-16-18-30-34(20-22)44-33-14-6-13-32-36(33)40(30)29-11-3-4-12-31(29)43-32/h1-20H
InChIKeyJWKNCJBFTUMVHL-UHFFFAOYSA-N
MW568.59 g/mol
LogP8.91
Rot. Bonds1

About 5-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione

5-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione (PubChem CID 164707174) has the molecular formula C38H20N2O4 and a molecular weight of 568.59 g/mol. Its IUPAC name is 5-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione.

Molecular Properties

Compound Name5-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione
PubChem CID164707174
Molecular FormulaC38H20N2O4
Molecular Weight568.59 g/mol
Exact Mass568.14
IUPAC Name5-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione
SMILESO=c1c2ccccc2n2c3ccc(-c4ccc5c(c4)Oc4cccc6c4N5c4ccccc4O6)cc3c(=O)c3cccc1c32
InChIInChI=1S/C38H20N2O4/c41-37-23-7-1-2-10-27(23)39-28-17-15-21(19-26(28)38(42)25-9-5-8-24(37)35(25)39)22-16-18-30-34(20-22)44-33-14-6-13-32-36(33)40(30)29-11-3-4-12-31(29)43-32/h1-20H
InChIKeyJWKNCJBFTUMVHL-UHFFFAOYSA-N
XLogP8.91
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.59
LogP ≤ 58.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione?
The IUPAC name of 5-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione (CID 164707174) is 5-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione.
What is the SMILES notation for 5-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione?
The canonical SMILES for 5-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione is O=c1c2ccccc2n2c3ccc(-c4ccc5c(c4)Oc4cccc6c4N5c4ccccc4O6)cc3c(=O)c3cccc1c32.
What is the InChIKey of 5-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione?
The InChIKey is JWKNCJBFTUMVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20N2O4/c41-37-23-7-1-2-10-27(23)39-28-17-15-21(19-26(28)38(42)25-9-5-8-24(37)35(25)39)22-16-18-30-34(20-22)44-33-14-6-13-32-36(33)40(30)29-11-3-4-12-31(29)43-32/h1-20H.
What are the key properties of 5-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione?
5-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione has a molecular weight of 568.59 g/mol, XLogP of 8.91, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8,14-dioxa-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)-1-azapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-8,14-dione is sourced from PubChem (CID 164707174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).