5-amino-3-(4-methylphenyl)-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene-4-carbonitrile

C27H18N4O — CID 132599746

IUPAC5-amino-3-(4-methylphenyl)-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene-4-carbonitrile
SMILESCc1ccc(C2C(C#N)=C(N)Oc3c2c2nc4ccccc4nc2c2ccccc32)cc1
InChIInChI=1S/C27H18N4O/c1-15-10-12-16(13-11-15)22-19(14-28)27(29)32-26-18-7-3-2-6-17(18)24-25(23(22)26)31-21-9-5-4-8-20(21)30-24/h2-13,22H,29H2,1H3
InChIKeyQOVAZLSFYVGLCW-UHFFFAOYSA-N
MW414.47 g/mol
LogP5.46
Rot. Bonds1

About 5-amino-3-(4-methylphenyl)-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene-4-carbonitrile

5-amino-3-(4-methylphenyl)-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene-4-carbonitrile (PubChem CID 132599746) has the molecular formula C27H18N4O and a molecular weight of 414.47 g/mol. Its IUPAC name is 5-amino-3-(4-methylphenyl)-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-(4-methylphenyl)-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene-4-carbonitrile
PubChem CID132599746
Molecular FormulaC27H18N4O
Molecular Weight414.47 g/mol
Exact Mass414.15
IUPAC Name5-amino-3-(4-methylphenyl)-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene-4-carbonitrile
SMILESCc1ccc(C2C(C#N)=C(N)Oc3c2c2nc4ccccc4nc2c2ccccc32)cc1
InChIInChI=1S/C27H18N4O/c1-15-10-12-16(13-11-15)22-19(14-28)27(29)32-26-18-7-3-2-6-17(18)24-25(23(22)26)31-21-9-5-4-8-20(21)30-24/h2-13,22H,29H2,1H3
InChIKeyQOVAZLSFYVGLCW-UHFFFAOYSA-N
XLogP5.46
TPSA84.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.47
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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5-amino-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene-3,3,4-tricarbonitrile
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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-(4-methylphenyl)-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene-4-carbonitrile?
The IUPAC name of 5-amino-3-(4-methylphenyl)-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene-4-carbonitrile (CID 132599746) is 5-amino-3-(4-methylphenyl)-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene-4-carbonitrile.
What is the SMILES notation for 5-amino-3-(4-methylphenyl)-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene-4-carbonitrile?
The canonical SMILES for 5-amino-3-(4-methylphenyl)-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene-4-carbonitrile is Cc1ccc(C2C(C#N)=C(N)Oc3c2c2nc4ccccc4nc2c2ccccc32)cc1.
What is the InChIKey of 5-amino-3-(4-methylphenyl)-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene-4-carbonitrile?
The InChIKey is QOVAZLSFYVGLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N4O/c1-15-10-12-16(13-11-15)22-19(14-28)27(29)32-26-18-7-3-2-6-17(18)24-25(23(22)26)31-21-9-5-4-8-20(21)30-24/h2-13,22H,29H2,1H3.
What are the key properties of 5-amino-3-(4-methylphenyl)-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene-4-carbonitrile?
5-amino-3-(4-methylphenyl)-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene-4-carbonitrile has a molecular weight of 414.47 g/mol, XLogP of 5.46, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-(4-methylphenyl)-6-oxa-15,22-diazapentacyclo[12.8.0.02,7.08,13.016,21]docosa-1(22),2(7),4,8,10,12,14,16,18,20-decaene-4-carbonitrile is sourced from PubChem (CID 132599746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).