4,13-dimorpholin-4-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-3,12-dicarbonitrile

C28H22N6O2 — CID 21082935

IUPAC4,13-dimorpholin-4-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-3,12-dicarbonitrile
SMILESN#Cc1c(N2CCOCC2)nc2cccc3c4c(C#N)c(N5CCOCC5)nc5cccc(c1c23)c54
InChIInChI=1S/C28H22N6O2/c29-15-19-23-17-3-1-5-21-25(17)24(20(16-30)27(31-21)33-7-11-35-12-8-33)18-4-2-6-22(26(18)23)32-28(19)34-9-13-36-14-10-34/h1-6H,7-14H2
InChIKeyHQZNLFONPSYVGU-UHFFFAOYSA-N
MW474.52 g/mol
LogP3.94
Rot. Bonds2

About 4,13-dimorpholin-4-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-3,12-dicarbonitrile

4,13-dimorpholin-4-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-3,12-dicarbonitrile (PubChem CID 21082935) has the molecular formula C28H22N6O2 and a molecular weight of 474.52 g/mol. Its IUPAC name is 4,13-dimorpholin-4-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-3,12-dicarbonitrile.

Molecular Properties

Compound Name4,13-dimorpholin-4-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-3,12-dicarbonitrile
PubChem CID21082935
Molecular FormulaC28H22N6O2
Molecular Weight474.52 g/mol
Exact Mass474.18
IUPAC Name4,13-dimorpholin-4-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-3,12-dicarbonitrile
SMILESN#Cc1c(N2CCOCC2)nc2cccc3c4c(C#N)c(N5CCOCC5)nc5cccc(c1c23)c54
InChIInChI=1S/C28H22N6O2/c29-15-19-23-17-3-1-5-21-25(17)24(20(16-30)27(31-21)33-7-11-35-12-8-33)18-4-2-6-22(26(18)23)32-28(19)34-9-13-36-14-10-34/h1-6H,7-14H2
InChIKeyHQZNLFONPSYVGU-UHFFFAOYSA-N
XLogP3.94
TPSA98.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4,13-dimorpholin-4-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-3,12-dicarbonitrile with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4,13-dimorpholin-4-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-3,12-dicarbonitrile?
The IUPAC name of 4,13-dimorpholin-4-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-3,12-dicarbonitrile (CID 21082935) is 4,13-dimorpholin-4-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-3,12-dicarbonitrile.
What is the SMILES notation for 4,13-dimorpholin-4-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-3,12-dicarbonitrile?
The canonical SMILES for 4,13-dimorpholin-4-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-3,12-dicarbonitrile is N#Cc1c(N2CCOCC2)nc2cccc3c4c(C#N)c(N5CCOCC5)nc5cccc(c1c23)c54.
What is the InChIKey of 4,13-dimorpholin-4-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-3,12-dicarbonitrile?
The InChIKey is HQZNLFONPSYVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6O2/c29-15-19-23-17-3-1-5-21-25(17)24(20(16-30)27(31-21)33-7-11-35-12-8-33)18-4-2-6-22(26(18)23)32-28(19)34-9-13-36-14-10-34/h1-6H,7-14H2.
What are the key properties of 4,13-dimorpholin-4-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-3,12-dicarbonitrile?
4,13-dimorpholin-4-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-3,12-dicarbonitrile has a molecular weight of 474.52 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,13-dimorpholin-4-yl-5,14-diazapentacyclo[9.7.1.12,6.015,19.010,20]icosa-1(19),2,4,6,8,10(20),11,13,15,17-decaene-3,12-dicarbonitrile is sourced from PubChem (CID 21082935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).