(1S,11R,12R)-1,12-dimethyl-4-(2-methyl-4-pyridinyl)-13-oxo-6-phenyl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-2,4,6,14-tetraene-14-carbonitrile

C28H26N4O — CID 135131791

IUPAC(1S,11R,12R)-1,12-dimethyl-4-(2-methyl-4-pyridinyl)-13-oxo-6-phenyl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-2,4,6,14-tetraene-14-carbonitrile
SMILESCc1cc(-c2nc(-c3ccccc3)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CCC3)ccn1
InChIInChI=1S/C28H26N4O/c1-17-14-20(12-13-30-17)27-31-24(19-8-5-4-6-9-19)22-10-7-11-23-18(2)25(33)21(16-29)15-28(23,3)26(22)32-27/h4-6,8-9,12-15,18,23H,7,10-11H2,1-3H3/t18-,23-,28-/m1/s1
InChIKeySULRFWSPUNFDAD-GSDGAUQMSA-N
MW434.54 g/mol
LogP5.39
Rot. Bonds2

About (1S,11R,12R)-1,12-dimethyl-4-(2-methyl-4-pyridinyl)-13-oxo-6-phenyl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-2,4,6,14-tetraene-14-carbonitrile

(1S,11R,12R)-1,12-dimethyl-4-(2-methyl-4-pyridinyl)-13-oxo-6-phenyl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-2,4,6,14-tetraene-14-carbonitrile (PubChem CID 135131791) has the molecular formula C28H26N4O and a molecular weight of 434.54 g/mol. Its IUPAC name is (1S,11R,12R)-1,12-dimethyl-4-(2-methyl-4-pyridinyl)-13-oxo-6-phenyl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-2,4,6,14-tetraene-14-carbonitrile.

Molecular Properties

Compound Name(1S,11R,12R)-1,12-dimethyl-4-(2-methyl-4-pyridinyl)-13-oxo-6-phenyl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-2,4,6,14-tetraene-14-carbonitrile
PubChem CID135131791
Molecular FormulaC28H26N4O
Molecular Weight434.54 g/mol
Exact Mass434.21
IUPAC Name(1S,11R,12R)-1,12-dimethyl-4-(2-methyl-4-pyridinyl)-13-oxo-6-phenyl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-2,4,6,14-tetraene-14-carbonitrile
SMILESCc1cc(-c2nc(-c3ccccc3)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CCC3)ccn1
InChIInChI=1S/C28H26N4O/c1-17-14-20(12-13-30-17)27-31-24(19-8-5-4-6-9-19)22-10-7-11-23-18(2)25(33)21(16-29)15-28(23,3)26(22)32-27/h4-6,8-9,12-15,18,23H,7,10-11H2,1-3H3/t18-,23-,28-/m1/s1
InChIKeySULRFWSPUNFDAD-GSDGAUQMSA-N
XLogP5.39
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,11R,12R)-1,12-dimethyl-4-(2-methyl-4-pyridinyl)-13-oxo-6-phenyl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-2,4,6,14-tetraene-14-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,11R,12R)-1,12-dimethyl-4-(2-methyl-4-pyridinyl)-13-oxo-6-phenyl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-2,4,6,14-tetraene-14-carbonitrile?
The IUPAC name of (1S,11R,12R)-1,12-dimethyl-4-(2-methyl-4-pyridinyl)-13-oxo-6-phenyl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-2,4,6,14-tetraene-14-carbonitrile (CID 135131791) is (1S,11R,12R)-1,12-dimethyl-4-(2-methyl-4-pyridinyl)-13-oxo-6-phenyl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-2,4,6,14-tetraene-14-carbonitrile.
What is the SMILES notation for (1S,11R,12R)-1,12-dimethyl-4-(2-methyl-4-pyridinyl)-13-oxo-6-phenyl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-2,4,6,14-tetraene-14-carbonitrile?
The canonical SMILES for (1S,11R,12R)-1,12-dimethyl-4-(2-methyl-4-pyridinyl)-13-oxo-6-phenyl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-2,4,6,14-tetraene-14-carbonitrile is Cc1cc(-c2nc(-c3ccccc3)c3c(n2)[C@]2(C)C=C(C#N)C(=O)[C@H](C)[C@H]2CCC3)ccn1.
What is the InChIKey of (1S,11R,12R)-1,12-dimethyl-4-(2-methyl-4-pyridinyl)-13-oxo-6-phenyl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-2,4,6,14-tetraene-14-carbonitrile?
The InChIKey is SULRFWSPUNFDAD-GSDGAUQMSA-N. The full InChI is InChI=1S/C28H26N4O/c1-17-14-20(12-13-30-17)27-31-24(19-8-5-4-6-9-19)22-10-7-11-23-18(2)25(33)21(16-29)15-28(23,3)26(22)32-27/h4-6,8-9,12-15,18,23H,7,10-11H2,1-3H3/t18-,23-,28-/m1/s1.
What are the key properties of (1S,11R,12R)-1,12-dimethyl-4-(2-methyl-4-pyridinyl)-13-oxo-6-phenyl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-2,4,6,14-tetraene-14-carbonitrile?
(1S,11R,12R)-1,12-dimethyl-4-(2-methyl-4-pyridinyl)-13-oxo-6-phenyl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-2,4,6,14-tetraene-14-carbonitrile has a molecular weight of 434.54 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11R,12R)-1,12-dimethyl-4-(2-methyl-4-pyridinyl)-13-oxo-6-phenyl-3,5-diazatricyclo[9.4.0.02,7]pentadeca-2,4,6,14-tetraene-14-carbonitrile is sourced from PubChem (CID 135131791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).