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

C28H25N7O2 — CID 156685474

IUPAC(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4nc(C)no4)nn3-c3ccc(-c4cnnc(C)c4)cc3)CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C28H25N7O2/c1-15-12-19(14-30-32-15)18-6-8-20(9-7-18)35-26-21(24(33-35)27-31-17(3)34-37-27)10-11-22-16(2)25(36)23(29-5)13-28(22,26)4/h6-9,12-14,16,22H,10-11H2,1-4H3/t16-,22-,28-/m1/s1
InChIKeyIWNJBDISDZRFKB-ZCRVEVSISA-N
MW491.56 g/mol
LogP4.84
Rot. Bonds3

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

(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (PubChem CID 156685474) has the molecular formula C28H25N7O2 and a molecular weight of 491.56 g/mol. Its IUPAC name is (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.

Molecular Properties

Compound Name(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
PubChem CID156685474
Molecular FormulaC28H25N7O2
Molecular Weight491.56 g/mol
Exact Mass491.21
IUPAC Name(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4nc(C)no4)nn3-c3ccc(-c4cnnc(C)c4)cc3)CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C28H25N7O2/c1-15-12-19(14-30-32-15)18-6-8-20(9-7-18)35-26-21(24(33-35)27-31-17(3)34-37-27)10-11-22-16(2)25(36)23(29-5)13-28(22,26)4/h6-9,12-14,16,22H,10-11H2,1-4H3/t16-,22-,28-/m1/s1
InChIKeyIWNJBDISDZRFKB-ZCRVEVSISA-N
XLogP4.84
TPSA103.95 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[5-[2-(pyridin-2-ylmethyl)indazol-3-yl]-1,2,4-oxadiazol-3-yl]methyl]benzamide
CID 70945072
4-{3-[3-(3-Fluorophenyl)-1,2,4-oxadiazol-5-YL]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridine-5-carbonyl}-N,N-dimethylaniline
CID 83273911
4-{3-[3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-YL]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridine-5-carbonyl}-N,N-dimethylaniline
CID 83273912
[4-(dimethylamino)phenyl]{3-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-methyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}methanone
CID 87050091
2-[3-(1-{1H,4H,5H-Benzo[G]indazole-3-carbonyl}pyrrolidin-3-YL)-1,2,4-oxadiazol-5-YL]pyridine
CID 91905628
[3-(3-Benzyl-1,2,4-oxadiazol-5-YL)-1-methyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-C]pyridin-5-YL](2-pyridyl)methanone
CID 53018675
[1-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl](4-pyridyl)methanone
CID 53018752
2-[1-Methyl-3-(3-phenyl-1,2,4-oxadiazol-5-YL)-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridine-5-carbonyl]pyridine
CID 53018753
1-[3-(3-Benzyl-1,2,4-oxadiazol-5-YL)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridin-5-YL]-2-(pyridin-3-YL)ethan-1-one
CID 53018800
4-[3-(3-Benzyl-1,2,4-oxadiazol-5-YL)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridine-5-carbonyl]pyridine
CID 83275715
3-Benzyl-5-[1-methyl-5-(1-methyl-1H-pyrrole-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-C]pyridin-3-YL]-1,2,4-oxadiazole
CID 83275890
5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-3-[4-(trifluoromethyl)pyridin-3-yl]-1,2,4-oxadiazole
CID 46238836

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
The IUPAC name of (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (CID 156685474) is (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.
What is the SMILES notation for (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
The canonical SMILES for (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is [C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4nc(C)no4)nn3-c3ccc(-c4cnnc(C)c4)cc3)CC[C@@H]2[C@@H](C)C1=O.
What is the InChIKey of (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
The InChIKey is IWNJBDISDZRFKB-ZCRVEVSISA-N. The full InChI is InChI=1S/C28H25N7O2/c1-15-12-19(14-30-32-15)18-6-8-20(9-7-18)35-26-21(24(33-35)27-31-17(3)34-37-27)10-11-22-16(2)25(36)23(29-5)13-28(22,26)4/h6-9,12-14,16,22H,10-11H2,1-4H3/t16-,22-,28-/m1/s1.
What are the key properties of (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one has a molecular weight of 491.56 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-(6-methylpyridazin-4-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is sourced from PubChem (CID 156685474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).