(3R,3aR,5aS,6S,9aR)-2,6-dimethyl-7-oxo-3,9a-diphenyl-3,3a,4,5,5a,6-hexahydrobenzo[g]indazole-8-carbonitrile

C26H25N3O — CID 118291012

IUPAC(3R,3aR,5aS,6S,9aR)-2,6-dimethyl-7-oxo-3,9a-diphenyl-3,3a,4,5,5a,6-hexahydrobenzo[g]indazole-8-carbonitrile
SMILESC[C@@H]1C(=O)C(C#N)=C[C@]2(c3ccccc3)C3=NN(C)[C@@H](c4ccccc4)[C@H]3CC[C@@H]12
InChIInChI=1S/C26H25N3O/c1-17-22-14-13-21-23(18-9-5-3-6-10-18)29(2)28-25(21)26(22,15-19(16-27)24(17)30)20-11-7-4-8-12-20/h3-12,15,17,21-23H,13-14H2,1-2H3/t17-,21+,22-,23-,26+/m0/s1
InChIKeyPHHUGDPJCDSLDA-AAWWAGDNSA-N
MW395.51 g/mol
LogP4.66
Rot. Bonds2

About (3R,3aR,5aS,6S,9aR)-2,6-dimethyl-7-oxo-3,9a-diphenyl-3,3a,4,5,5a,6-hexahydrobenzo[g]indazole-8-carbonitrile

(3R,3aR,5aS,6S,9aR)-2,6-dimethyl-7-oxo-3,9a-diphenyl-3,3a,4,5,5a,6-hexahydrobenzo[g]indazole-8-carbonitrile (PubChem CID 118291012) has the molecular formula C26H25N3O and a molecular weight of 395.51 g/mol. Its IUPAC name is (3R,3aR,5aS,6S,9aR)-2,6-dimethyl-7-oxo-3,9a-diphenyl-3,3a,4,5,5a,6-hexahydrobenzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(3R,3aR,5aS,6S,9aR)-2,6-dimethyl-7-oxo-3,9a-diphenyl-3,3a,4,5,5a,6-hexahydrobenzo[g]indazole-8-carbonitrile
PubChem CID118291012
Molecular FormulaC26H25N3O
Molecular Weight395.51 g/mol
Exact Mass395.20
IUPAC Name(3R,3aR,5aS,6S,9aR)-2,6-dimethyl-7-oxo-3,9a-diphenyl-3,3a,4,5,5a,6-hexahydrobenzo[g]indazole-8-carbonitrile
SMILESC[C@@H]1C(=O)C(C#N)=C[C@]2(c3ccccc3)C3=NN(C)[C@@H](c4ccccc4)[C@H]3CC[C@@H]12
InChIInChI=1S/C26H25N3O/c1-17-22-14-13-21-23(18-9-5-3-6-10-18)29(2)28-25(21)26(22,15-19(16-27)24(17)30)20-11-7-4-8-12-20/h3-12,15,17,21-23H,13-14H2,1-2H3/t17-,21+,22-,23-,26+/m0/s1
InChIKeyPHHUGDPJCDSLDA-AAWWAGDNSA-N
XLogP4.66
TPSA56.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,3aR,5aS,6S,9aR)-2,6-dimethyl-7-oxo-3,9a-diphenyl-3,3a,4,5,5a,6-hexahydrobenzo[g]indazole-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,5aS,6S,9aR)-2,6-dimethyl-7-oxo-3,9a-diphenyl-3,3a,4,5,5a,6-hexahydrobenzo[g]indazole-8-carbonitrile?
The IUPAC name of (3R,3aR,5aS,6S,9aR)-2,6-dimethyl-7-oxo-3,9a-diphenyl-3,3a,4,5,5a,6-hexahydrobenzo[g]indazole-8-carbonitrile (CID 118291012) is (3R,3aR,5aS,6S,9aR)-2,6-dimethyl-7-oxo-3,9a-diphenyl-3,3a,4,5,5a,6-hexahydrobenzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (3R,3aR,5aS,6S,9aR)-2,6-dimethyl-7-oxo-3,9a-diphenyl-3,3a,4,5,5a,6-hexahydrobenzo[g]indazole-8-carbonitrile?
The canonical SMILES for (3R,3aR,5aS,6S,9aR)-2,6-dimethyl-7-oxo-3,9a-diphenyl-3,3a,4,5,5a,6-hexahydrobenzo[g]indazole-8-carbonitrile is C[C@@H]1C(=O)C(C#N)=C[C@]2(c3ccccc3)C3=NN(C)[C@@H](c4ccccc4)[C@H]3CC[C@@H]12.
What is the InChIKey of (3R,3aR,5aS,6S,9aR)-2,6-dimethyl-7-oxo-3,9a-diphenyl-3,3a,4,5,5a,6-hexahydrobenzo[g]indazole-8-carbonitrile?
The InChIKey is PHHUGDPJCDSLDA-AAWWAGDNSA-N. The full InChI is InChI=1S/C26H25N3O/c1-17-22-14-13-21-23(18-9-5-3-6-10-18)29(2)28-25(21)26(22,15-19(16-27)24(17)30)20-11-7-4-8-12-20/h3-12,15,17,21-23H,13-14H2,1-2H3/t17-,21+,22-,23-,26+/m0/s1.
What are the key properties of (3R,3aR,5aS,6S,9aR)-2,6-dimethyl-7-oxo-3,9a-diphenyl-3,3a,4,5,5a,6-hexahydrobenzo[g]indazole-8-carbonitrile?
(3R,3aR,5aS,6S,9aR)-2,6-dimethyl-7-oxo-3,9a-diphenyl-3,3a,4,5,5a,6-hexahydrobenzo[g]indazole-8-carbonitrile has a molecular weight of 395.51 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,5aS,6S,9aR)-2,6-dimethyl-7-oxo-3,9a-diphenyl-3,3a,4,5,5a,6-hexahydrobenzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 118291012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).