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

C28H24N6O2 — CID 156685413

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-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(-c4noc(C)n4)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)36-33-27/h5-10,13-16,22H,11-12H2,1-3H3/t16-,22-,28-/m1/s1
InChIKeyWTSAECYTUFTQHM-ZCRVEVSISA-N
MW476.54 g/mol
LogP5.13
Rot. Bonds3

About (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-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-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (PubChem CID 156685413) 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-(5-methyl-1,2,4-oxadiazol-3-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-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
PubChem CID156685413
Molecular FormulaC28H24N6O2
Molecular Weight476.54 g/mol
Exact Mass476.20
IUPAC Name(5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-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(-c4noc(C)n4)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)36-33-27/h5-10,13-16,22H,11-12H2,1-3H3/t16-,22-,28-/m1/s1
InChIKeyWTSAECYTUFTQHM-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-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-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-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (CID 156685413) is (5aR,6R,9aS)-8-isocyano-6,9a-dimethyl-1-[4-(5-methyl-1,2,4-oxadiazol-3-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-(5-methyl-1,2,4-oxadiazol-3-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-(5-methyl-1,2,4-oxadiazol-3-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(-c4noc(C)n4)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-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
The InChIKey is WTSAECYTUFTQHM-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)36-33-27/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-(5-methyl-1,2,4-oxadiazol-3-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-(5-methyl-1,2,4-oxadiazol-3-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-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is sourced from PubChem (CID 156685413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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