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

C28H24N6O2 — CID 156685393

IUPAC(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4cccnc4)nn3-c3ccc(-c4nc(C)no4)cc3)CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C28H24N6O2/c1-16-22-12-11-21-24(19-6-5-13-30-15-19)32-34(26(21)28(22,3)14-23(29-4)25(16)35)20-9-7-18(8-10-20)27-31-17(2)33-36-27/h5-10,13-16,22H,11-12H2,1-3H3/t16-,22-,28-/m1/s1
InChIKeyZYADIKXUPCTGDG-ZCRVEVSISA-N
MW476.54 g/mol
LogP5.13
Rot. Bonds3

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

(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (PubChem CID 156685393) has the molecular formula C28H24N6O2 and a molecular weight of 476.54 g/mol. Its IUPAC name is (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.

Molecular Properties

Compound Name(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
PubChem CID156685393
Molecular FormulaC28H24N6O2
Molecular Weight476.54 g/mol
Exact Mass476.20
IUPAC Name(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4cccnc4)nn3-c3ccc(-c4nc(C)no4)cc3)CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C28H24N6O2/c1-16-22-12-11-21-24(19-6-5-13-30-15-19)32-34(26(21)28(22,3)14-23(29-4)25(16)35)20-9-7-18(8-10-20)27-31-17(2)33-36-27/h5-10,13-16,22H,11-12H2,1-3H3/t16-,22-,28-/m1/s1
InChIKeyZYADIKXUPCTGDG-ZCRVEVSISA-N
XLogP5.13
TPSA91.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

5-[5-[1-[5-(1H-indazol-5-yl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine
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1-(4-Ethylphenyl)-4-[5-(6-quinolyl)-1,2,4-oxadiazol-3-yl]-2-pyrrolidinone
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5-{5-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1,2,4-oxadiazol-3-yl}-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
CID 29181415
5-[3-(4-fluorobenzyl)-1,2,4-oxadiazol-5-yl]-2-(1-methyl-1H-pyrazol-4-yl)pyridine
CID 56905407
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
5-(1-ethyl-6,6-dimethyl-5,7-dihydro-4H-indazol-3-yl)-3-(4-fluoro-3-pyridinyl)-1,2,4-oxadiazole
CID 144017157
(5aR,6R,9aS)-3-(2-fluorophenyl)-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 148340882
2-Fluoro-2-methyl-3-[4-[5-(1-propan-2-ylindazol-5-yl)-1,2,4-oxadiazol-3-yl]phenyl]propanoic acid
CID 151452515
(5aR,6R,9aS)-3-(4-fluorophenyl)-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 153375622
(5aR,6R,9aS)-1-[4-[6-[2-[(5aR,6R,9aS)-8-cyano-3-(4-fluorophenyl)-1-[4-(5-fluoro-3-pyridinyl)phenyl]-9a-methyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazol-6-yl]ethyl]pyridazin-4-yl]phenyl]-6,9a-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 153379839
(2Z)-2-[[(7S)-3-(4-fluorophenyl)-7-methyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-5,6-dihydro-4H-indazol-7-yl]methylidene]-4-methyl-3-oxopentanenitrile
CID 153379853
(5aR,6R,9aS)-3-(2-fluorophenyl)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
CID 156685430

Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
The IUPAC name of (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (CID 156685393) is (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.
What is the SMILES notation for (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
The canonical SMILES for (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is [C-]#[N+]C1=C[C@@]2(C)c3c(c(-c4cccnc4)nn3-c3ccc(-c4nc(C)no4)cc3)CC[C@@H]2[C@@H](C)C1=O.
What is the InChIKey of (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
The InChIKey is ZYADIKXUPCTGDG-ZCRVEVSISA-N. The full InChI is InChI=1S/C28H24N6O2/c1-16-22-12-11-21-24(19-6-5-13-30-15-19)32-34(26(21)28(22,3)14-23(29-4)25(16)35)20-9-7-18(8-10-20)27-31-17(2)33-36-27/h5-10,13-16,22H,11-12H2,1-3H3/t16-,22-,28-/m1/s1.
What are the key properties of (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one has a molecular weight of 476.54 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is sourced from PubChem (CID 156685393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).