(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-naphthalen-1-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one

C26H25N3O — CID 88858786

IUPAC(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-naphthalen-1-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4cccc5ccccc45)c3CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C26H25N3O/c1-25(2)21-14-13-19-22(18-12-8-10-16-9-6-7-11-17(16)18)29(5)28-23(19)26(21,3)15-20(27-4)24(25)30/h6-12,15,21H,13-14H2,1-3,5H3/t21-,26-/m0/s1
InChIKeyXALNOPIDLNOIFR-LVXARBLLSA-N
MW395.51 g/mol
LogP5.47
Rot. Bonds1

About (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-naphthalen-1-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one

(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-naphthalen-1-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one (PubChem CID 88858786) has the molecular formula C26H25N3O and a molecular weight of 395.51 g/mol. Its IUPAC name is (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-naphthalen-1-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one.

Molecular Properties

Compound Name(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-naphthalen-1-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one
PubChem CID88858786
Molecular FormulaC26H25N3O
Molecular Weight395.51 g/mol
Exact Mass395.20
IUPAC Name(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-naphthalen-1-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4cccc5ccccc45)c3CC[C@H]2C(C)(C)C1=O
InChIInChI=1S/C26H25N3O/c1-25(2)21-14-13-19-22(18-12-8-10-16-9-6-7-11-17(16)18)29(5)28-23(19)26(21,3)15-20(27-4)24(25)30/h6-12,15,21H,13-14H2,1-3,5H3/t21-,26-/m0/s1
InChIKeyXALNOPIDLNOIFR-LVXARBLLSA-N
XLogP5.47
TPSA39.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.51
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-naphthalen-1-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one?
The IUPAC name of (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-naphthalen-1-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one (CID 88858786) is (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-naphthalen-1-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one.
What is the SMILES notation for (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-naphthalen-1-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one?
The canonical SMILES for (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-naphthalen-1-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one is [C-]#[N+]C1=C[C@]2(C)c3nn(C)c(-c4cccc5ccccc45)c3CC[C@H]2C(C)(C)C1=O.
What is the InChIKey of (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-naphthalen-1-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one?
The InChIKey is XALNOPIDLNOIFR-LVXARBLLSA-N. The full InChI is InChI=1S/C26H25N3O/c1-25(2)21-14-13-19-22(18-12-8-10-16-9-6-7-11-17(16)18)29(5)28-23(19)26(21,3)15-20(27-4)24(25)30/h6-12,15,21H,13-14H2,1-3,5H3/t21-,26-/m0/s1.
What are the key properties of (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-naphthalen-1-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one?
(5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-naphthalen-1-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one has a molecular weight of 395.51 g/mol, XLogP of 5.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aR)-8-isocyano-2,6,6,9a-tetramethyl-3-naphthalen-1-yl-5,5a-dihydro-4H-benzo[g]indazol-7-one is sourced from PubChem (CID 88858786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).