(5aR,6R,9aS)-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

C28H25N7O2 — CID 153375639

IUPAC(5aR,6R,9aS)-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESCc1cc(-c2ccc(-n3nc(-c4nc(C)no4)c4c3[C@]3(C)C=C(C#N)C(=O)[C@H](C)[C@H]3CC4)cc2)cnn1
InChIInChI=1S/C28H25N7O2/c1-15-11-19(14-30-32-15)18-5-7-21(8-6-18)35-26-22(24(33-35)27-31-17(3)34-37-27)9-10-23-16(2)25(36)20(13-29)12-28(23,26)4/h5-8,11-12,14,16,23H,9-10H2,1-4H3/t16-,23-,28-/m1/s1
InChIKeyBZTRUGRHWXMPIJ-HTNMQIFZSA-N
MW491.56 g/mol
LogP4.49
Rot. Bonds3

About (5aR,6R,9aS)-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

(5aR,6R,9aS)-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (PubChem CID 153375639) has the molecular formula C28H25N7O2 and a molecular weight of 491.56 g/mol. Its IUPAC name is (5aR,6R,9aS)-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(5aR,6R,9aS)-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
PubChem CID153375639
Molecular FormulaC28H25N7O2
Molecular Weight491.56 g/mol
Exact Mass491.21
IUPAC Name(5aR,6R,9aS)-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESCc1cc(-c2ccc(-n3nc(-c4nc(C)no4)c4c3[C@]3(C)C=C(C#N)C(=O)[C@H](C)[C@H]3CC4)cc2)cnn1
InChIInChI=1S/C28H25N7O2/c1-15-11-19(14-30-32-15)18-5-7-21(8-6-18)35-26-22(24(33-35)27-31-17(3)34-37-27)9-10-23-16(2)25(36)20(13-29)12-28(23,26)4/h5-8,11-12,14,16,23H,9-10H2,1-4H3/t16-,23-,28-/m1/s1
InChIKeyBZTRUGRHWXMPIJ-HTNMQIFZSA-N
XLogP4.49
TPSA123.38 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (5aR,6R,9aS)-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The IUPAC name of (5aR,6R,9aS)-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (CID 153375639) is (5aR,6R,9aS)-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (5aR,6R,9aS)-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The canonical SMILES for (5aR,6R,9aS)-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is Cc1cc(-c2ccc(-n3nc(-c4nc(C)no4)c4c3[C@]3(C)C=C(C#N)C(=O)[C@H](C)[C@H]3CC4)cc2)cnn1.
What is the InChIKey of (5aR,6R,9aS)-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The InChIKey is BZTRUGRHWXMPIJ-HTNMQIFZSA-N. The full InChI is InChI=1S/C28H25N7O2/c1-15-11-19(14-30-32-15)18-5-7-21(8-6-18)35-26-22(24(33-35)27-31-17(3)34-37-27)9-10-23-16(2)25(36)20(13-29)12-28(23,26)4/h5-8,11-12,14,16,23H,9-10H2,1-4H3/t16-,23-,28-/m1/s1.
What are the key properties of (5aR,6R,9aS)-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
(5aR,6R,9aS)-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile has a molecular weight of 491.56 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 153375639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).