(5aS,6S,8Z,9aS)-1-benzyl-8-(hydroxymethylidene)-6-methyl-9a-phenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one

C26H26N2O2 — CID 118291889

IUPAC(5aS,6S,8Z,9aS)-1-benzyl-8-(hydroxymethylidene)-6-methyl-9a-phenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one
SMILESC[C@@H]1C(=O)/C(=C\O)C[C@]2(c3ccccc3)c3c(cnn3Cc3ccccc3)CC[C@@H]12
InChIInChI=1S/C26H26N2O2/c1-18-23-13-12-20-15-27-28(16-19-8-4-2-5-9-19)25(20)26(23,14-21(17-29)24(18)30)22-10-6-3-7-11-22/h2-11,15,17-18,23,29H,12-14,16H2,1H3/b21-17-/t18-,23-,26+/m0/s1
InChIKeyDEFMUMUYOJAWOL-HPRAQQJBSA-N
MW398.51 g/mol
LogP4.83
Rot. Bonds3

About (5aS,6S,8Z,9aS)-1-benzyl-8-(hydroxymethylidene)-6-methyl-9a-phenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one

(5aS,6S,8Z,9aS)-1-benzyl-8-(hydroxymethylidene)-6-methyl-9a-phenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one (PubChem CID 118291889) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is (5aS,6S,8Z,9aS)-1-benzyl-8-(hydroxymethylidene)-6-methyl-9a-phenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one.

Molecular Properties

Compound Name(5aS,6S,8Z,9aS)-1-benzyl-8-(hydroxymethylidene)-6-methyl-9a-phenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one
PubChem CID118291889
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Name(5aS,6S,8Z,9aS)-1-benzyl-8-(hydroxymethylidene)-6-methyl-9a-phenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one
SMILESC[C@@H]1C(=O)/C(=C\O)C[C@]2(c3ccccc3)c3c(cnn3Cc3ccccc3)CC[C@@H]12
InChIInChI=1S/C26H26N2O2/c1-18-23-13-12-20-15-27-28(16-19-8-4-2-5-9-19)25(20)26(23,14-21(17-29)24(18)30)22-10-6-3-7-11-22/h2-11,15,17-18,23,29H,12-14,16H2,1H3/b21-17-/t18-,23-,26+/m0/s1
InChIKeyDEFMUMUYOJAWOL-HPRAQQJBSA-N
XLogP4.83
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5aS,6S,8Z,9aS)-1-benzyl-8-(hydroxymethylidene)-6-methyl-9a-phenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one?
The IUPAC name of (5aS,6S,8Z,9aS)-1-benzyl-8-(hydroxymethylidene)-6-methyl-9a-phenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one (CID 118291889) is (5aS,6S,8Z,9aS)-1-benzyl-8-(hydroxymethylidene)-6-methyl-9a-phenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one.
What is the SMILES notation for (5aS,6S,8Z,9aS)-1-benzyl-8-(hydroxymethylidene)-6-methyl-9a-phenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one?
The canonical SMILES for (5aS,6S,8Z,9aS)-1-benzyl-8-(hydroxymethylidene)-6-methyl-9a-phenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one is C[C@@H]1C(=O)/C(=C\O)C[C@]2(c3ccccc3)c3c(cnn3Cc3ccccc3)CC[C@@H]12.
What is the InChIKey of (5aS,6S,8Z,9aS)-1-benzyl-8-(hydroxymethylidene)-6-methyl-9a-phenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one?
The InChIKey is DEFMUMUYOJAWOL-HPRAQQJBSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-18-23-13-12-20-15-27-28(16-19-8-4-2-5-9-19)25(20)26(23,14-21(17-29)24(18)30)22-10-6-3-7-11-22/h2-11,15,17-18,23,29H,12-14,16H2,1H3/b21-17-/t18-,23-,26+/m0/s1.
What are the key properties of (5aS,6S,8Z,9aS)-1-benzyl-8-(hydroxymethylidene)-6-methyl-9a-phenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one?
(5aS,6S,8Z,9aS)-1-benzyl-8-(hydroxymethylidene)-6-methyl-9a-phenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one has a molecular weight of 398.51 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,8Z,9aS)-1-benzyl-8-(hydroxymethylidene)-6-methyl-9a-phenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one is sourced from PubChem (CID 118291889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).