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

C26H22ClN3O — CID 156685420

IUPAC(5aR,6R,9aS)-2-(4-chlorophenyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3nn(-c4ccc(Cl)cc4)c(-c4ccccc4)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C26H22ClN3O/c1-16-21-14-13-20-23(17-7-5-4-6-8-17)30(19-11-9-18(27)10-12-19)29-25(20)26(21,2)15-22(28-3)24(16)31/h4-12,15-16,21H,13-14H2,1-2H3/t16-,21-,26-/m1/s1
InChIKeyZHZYZJLLVGBPKE-LNHOJHAFSA-N
MW427.94 g/mol
LogP6.03
Rot. Bonds2

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

(5aR,6R,9aS)-2-(4-chlorophenyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (PubChem CID 156685420) has the molecular formula C26H22ClN3O and a molecular weight of 427.94 g/mol. Its IUPAC name is (5aR,6R,9aS)-2-(4-chlorophenyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.

Molecular Properties

Compound Name(5aR,6R,9aS)-2-(4-chlorophenyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
PubChem CID156685420
Molecular FormulaC26H22ClN3O
Molecular Weight427.94 g/mol
Exact Mass427.15
IUPAC Name(5aR,6R,9aS)-2-(4-chlorophenyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one
SMILES[C-]#[N+]C1=C[C@@]2(C)c3nn(-c4ccc(Cl)cc4)c(-c4ccccc4)c3CC[C@@H]2[C@@H](C)C1=O
InChIInChI=1S/C26H22ClN3O/c1-16-21-14-13-20-23(17-7-5-4-6-8-17)30(19-11-9-18(27)10-12-19)29-25(20)26(21,2)15-22(28-3)24(16)31/h4-12,15-16,21H,13-14H2,1-2H3/t16-,21-,26-/m1/s1
InChIKeyZHZYZJLLVGBPKE-LNHOJHAFSA-N
XLogP6.03
TPSA39.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.94
LogP ≤ 56.03
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,6R,9aS)-2-(4-chlorophenyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
The IUPAC name of (5aR,6R,9aS)-2-(4-chlorophenyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one (CID 156685420) is (5aR,6R,9aS)-2-(4-chlorophenyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one.
What is the SMILES notation for (5aR,6R,9aS)-2-(4-chlorophenyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
The canonical SMILES for (5aR,6R,9aS)-2-(4-chlorophenyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is [C-]#[N+]C1=C[C@@]2(C)c3nn(-c4ccc(Cl)cc4)c(-c4ccccc4)c3CC[C@@H]2[C@@H](C)C1=O.
What is the InChIKey of (5aR,6R,9aS)-2-(4-chlorophenyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
The InChIKey is ZHZYZJLLVGBPKE-LNHOJHAFSA-N. The full InChI is InChI=1S/C26H22ClN3O/c1-16-21-14-13-20-23(17-7-5-4-6-8-17)30(19-11-9-18(27)10-12-19)29-25(20)26(21,2)15-22(28-3)24(16)31/h4-12,15-16,21H,13-14H2,1-2H3/t16-,21-,26-/m1/s1.
What are the key properties of (5aR,6R,9aS)-2-(4-chlorophenyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one?
(5aR,6R,9aS)-2-(4-chlorophenyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one has a molecular weight of 427.94 g/mol, XLogP of 6.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6R,9aS)-2-(4-chlorophenyl)-8-isocyano-6,9a-dimethyl-3-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-7-one is sourced from PubChem (CID 156685420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).