(1S,9S)-6,9,13-trimethyl-12-oxo-5-(4-phenylphenyl)-5,7-diazatetracyclo[7.5.0.01,13.04,8]tetradeca-4(8),6,10-triene-11-carbonitrile

C28H25N3O — CID 145138912

IUPAC(1S,9S)-6,9,13-trimethyl-12-oxo-5-(4-phenylphenyl)-5,7-diazatetracyclo[7.5.0.01,13.04,8]tetradeca-4(8),6,10-triene-11-carbonitrile
SMILESCc1nc2c(n1-c1ccc(-c3ccccc3)cc1)CC[C@@]13CC1(C)C(=O)C(C#N)=C[C@]23C
InChIInChI=1S/C28H25N3O/c1-18-30-24-23(31(18)22-11-9-20(10-12-22)19-7-5-4-6-8-19)13-14-28-17-27(28,3)25(32)21(16-29)15-26(24,28)2/h4-12,15H,13-14,17H2,1-3H3/t26-,27?,28+/m1/s1
InChIKeyUUQNTWJDFJFIKN-UNQNHFTRSA-N
MW419.53 g/mol
LogP5.48
Rot. Bonds2

About (1S,9S)-6,9,13-trimethyl-12-oxo-5-(4-phenylphenyl)-5,7-diazatetracyclo[7.5.0.01,13.04,8]tetradeca-4(8),6,10-triene-11-carbonitrile

(1S,9S)-6,9,13-trimethyl-12-oxo-5-(4-phenylphenyl)-5,7-diazatetracyclo[7.5.0.01,13.04,8]tetradeca-4(8),6,10-triene-11-carbonitrile (PubChem CID 145138912) has the molecular formula C28H25N3O and a molecular weight of 419.53 g/mol. Its IUPAC name is (1S,9S)-6,9,13-trimethyl-12-oxo-5-(4-phenylphenyl)-5,7-diazatetracyclo[7.5.0.01,13.04,8]tetradeca-4(8),6,10-triene-11-carbonitrile.

Molecular Properties

Compound Name(1S,9S)-6,9,13-trimethyl-12-oxo-5-(4-phenylphenyl)-5,7-diazatetracyclo[7.5.0.01,13.04,8]tetradeca-4(8),6,10-triene-11-carbonitrile
PubChem CID145138912
Molecular FormulaC28H25N3O
Molecular Weight419.53 g/mol
Exact Mass419.20
IUPAC Name(1S,9S)-6,9,13-trimethyl-12-oxo-5-(4-phenylphenyl)-5,7-diazatetracyclo[7.5.0.01,13.04,8]tetradeca-4(8),6,10-triene-11-carbonitrile
SMILESCc1nc2c(n1-c1ccc(-c3ccccc3)cc1)CC[C@@]13CC1(C)C(=O)C(C#N)=C[C@]23C
InChIInChI=1S/C28H25N3O/c1-18-30-24-23(31(18)22-11-9-20(10-12-22)19-7-5-4-6-8-19)13-14-28-17-27(28,3)25(32)21(16-29)15-26(24,28)2/h4-12,15H,13-14,17H2,1-3H3/t26-,27?,28+/m1/s1
InChIKeyUUQNTWJDFJFIKN-UNQNHFTRSA-N
XLogP5.48
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.53
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,9S)-6,9,13-trimethyl-12-oxo-5-(4-phenylphenyl)-5,7-diazatetracyclo[7.5.0.01,13.04,8]tetradeca-4(8),6,10-triene-11-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-6,9,13-trimethyl-12-oxo-5-(4-phenylphenyl)-5,7-diazatetracyclo[7.5.0.01,13.04,8]tetradeca-4(8),6,10-triene-11-carbonitrile?
The IUPAC name of (1S,9S)-6,9,13-trimethyl-12-oxo-5-(4-phenylphenyl)-5,7-diazatetracyclo[7.5.0.01,13.04,8]tetradeca-4(8),6,10-triene-11-carbonitrile (CID 145138912) is (1S,9S)-6,9,13-trimethyl-12-oxo-5-(4-phenylphenyl)-5,7-diazatetracyclo[7.5.0.01,13.04,8]tetradeca-4(8),6,10-triene-11-carbonitrile.
What is the SMILES notation for (1S,9S)-6,9,13-trimethyl-12-oxo-5-(4-phenylphenyl)-5,7-diazatetracyclo[7.5.0.01,13.04,8]tetradeca-4(8),6,10-triene-11-carbonitrile?
The canonical SMILES for (1S,9S)-6,9,13-trimethyl-12-oxo-5-(4-phenylphenyl)-5,7-diazatetracyclo[7.5.0.01,13.04,8]tetradeca-4(8),6,10-triene-11-carbonitrile is Cc1nc2c(n1-c1ccc(-c3ccccc3)cc1)CC[C@@]13CC1(C)C(=O)C(C#N)=C[C@]23C.
What is the InChIKey of (1S,9S)-6,9,13-trimethyl-12-oxo-5-(4-phenylphenyl)-5,7-diazatetracyclo[7.5.0.01,13.04,8]tetradeca-4(8),6,10-triene-11-carbonitrile?
The InChIKey is UUQNTWJDFJFIKN-UNQNHFTRSA-N. The full InChI is InChI=1S/C28H25N3O/c1-18-30-24-23(31(18)22-11-9-20(10-12-22)19-7-5-4-6-8-19)13-14-28-17-27(28,3)25(32)21(16-29)15-26(24,28)2/h4-12,15H,13-14,17H2,1-3H3/t26-,27?,28+/m1/s1.
What are the key properties of (1S,9S)-6,9,13-trimethyl-12-oxo-5-(4-phenylphenyl)-5,7-diazatetracyclo[7.5.0.01,13.04,8]tetradeca-4(8),6,10-triene-11-carbonitrile?
(1S,9S)-6,9,13-trimethyl-12-oxo-5-(4-phenylphenyl)-5,7-diazatetracyclo[7.5.0.01,13.04,8]tetradeca-4(8),6,10-triene-11-carbonitrile has a molecular weight of 419.53 g/mol, XLogP of 5.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-6,9,13-trimethyl-12-oxo-5-(4-phenylphenyl)-5,7-diazatetracyclo[7.5.0.01,13.04,8]tetradeca-4(8),6,10-triene-11-carbonitrile is sourced from PubChem (CID 145138912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).