5-methoxy-14,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene

C80H56N8O4 — CID 139192364

IUPAC5-methoxy-14,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene
SMILESCOc1ccc2c(c1)c1ccccc1n1c3cccnc3cc21.COc1ccc2c(c1)c1ccccc1n1c3cccnc3cc21.COc1ccc2c(c1)c1ccccc1n1c3cccnc3cc21.COc1ccc2c(c1)c1ccccc1n1c3cccnc3cc21
InChIInChI=1S/4C20H14N2O/c4*1-23-13-8-9-15-16(11-13)14-5-2-3-6-18(14)22-19-7-4-10-21-17(19)12-20(15)22/h4*2-12H,1H3
InChIKeyAGYPEQAICVAZFD-UHFFFAOYSA-N
MW1193.38 g/mol
LogP19.21
Rot. Bonds4

About 5-methoxy-14,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene

5-methoxy-14,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene (PubChem CID 139192364) has the molecular formula C80H56N8O4 and a molecular weight of 1193.38 g/mol. Its IUPAC name is 5-methoxy-14,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene.

Molecular Properties

Compound Name5-methoxy-14,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene
PubChem CID139192364
Molecular FormulaC80H56N8O4
Molecular Weight1193.38 g/mol
Exact Mass1192.44
IUPAC Name5-methoxy-14,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene
SMILESCOc1ccc2c(c1)c1ccccc1n1c3cccnc3cc21.COc1ccc2c(c1)c1ccccc1n1c3cccnc3cc21.COc1ccc2c(c1)c1ccccc1n1c3cccnc3cc21.COc1ccc2c(c1)c1ccccc1n1c3cccnc3cc21
InChIInChI=1S/4C20H14N2O/c4*1-23-13-8-9-15-16(11-13)14-5-2-3-6-18(14)22-19-7-4-10-21-17(19)12-20(15)22/h4*2-12H,1H3
InChIKeyAGYPEQAICVAZFD-UHFFFAOYSA-N
XLogP19.21
TPSA106.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001193.38
LogP ≤ 519.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5-methoxy-14,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-14,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene?
The IUPAC name of 5-methoxy-14,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene (CID 139192364) is 5-methoxy-14,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene.
What is the SMILES notation for 5-methoxy-14,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene?
The canonical SMILES for 5-methoxy-14,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene is COc1ccc2c(c1)c1ccccc1n1c3cccnc3cc21.COc1ccc2c(c1)c1ccccc1n1c3cccnc3cc21.COc1ccc2c(c1)c1ccccc1n1c3cccnc3cc21.COc1ccc2c(c1)c1ccccc1n1c3cccnc3cc21.
What is the InChIKey of 5-methoxy-14,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene?
The InChIKey is AGYPEQAICVAZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/4C20H14N2O/c4*1-23-13-8-9-15-16(11-13)14-5-2-3-6-18(14)22-19-7-4-10-21-17(19)12-20(15)22/h4*2-12H,1H3.
What are the key properties of 5-methoxy-14,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene?
5-methoxy-14,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene has a molecular weight of 1193.38 g/mol, XLogP of 19.21, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-14,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 139192364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).