(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-1,6-dimethyl-3,9a-diphenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one

C26H26N2O2 — CID 118291071

IUPAC(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-1,6-dimethyl-3,9a-diphenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one
SMILESC[C@@H]1C(=O)/C(=C\O)C[C@]2(c3ccccc3)c3c(c(-c4ccccc4)nn3C)CC[C@@H]12
InChIInChI=1S/C26H26N2O2/c1-17-22-14-13-21-23(18-9-5-3-6-10-18)27-28(2)25(21)26(22,15-19(16-29)24(17)30)20-11-7-4-8-12-20/h3-12,16-17,22,29H,13-15H2,1-2H3/b19-16-/t17-,22-,26+/m0/s1
InChIKeyIVDBGNSYNINXFT-OHASDLNISA-N
MW398.51 g/mol
LogP4.99
Rot. Bonds2

About (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-1,6-dimethyl-3,9a-diphenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one

(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-1,6-dimethyl-3,9a-diphenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one (PubChem CID 118291071) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-1,6-dimethyl-3,9a-diphenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one.

Molecular Properties

Compound Name(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-1,6-dimethyl-3,9a-diphenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one
PubChem CID118291071
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Name(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-1,6-dimethyl-3,9a-diphenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one
SMILESC[C@@H]1C(=O)/C(=C\O)C[C@]2(c3ccccc3)c3c(c(-c4ccccc4)nn3C)CC[C@@H]12
InChIInChI=1S/C26H26N2O2/c1-17-22-14-13-21-23(18-9-5-3-6-10-18)27-28(2)25(21)26(22,15-19(16-29)24(17)30)20-11-7-4-8-12-20/h3-12,16-17,22,29H,13-15H2,1-2H3/b19-16-/t17-,22-,26+/m0/s1
InChIKeyIVDBGNSYNINXFT-OHASDLNISA-N
XLogP4.99
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.99
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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Related Compounds

(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-2,7-dimethyl-4-(1-methylpyrazol-4-yl)-10a-phenyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one
CID 118291349
(5aS,6S,9aS)-1,6-dimethyl-9a-phenyl-3-pyridin-3-yl-4,5,5a,6,8,9-hexahydrobenzo[g]indazol-7-one
CID 118291989
(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-2,7-dimethyl-10a-phenyl-3,5,6,6a,7,10-hexahydrobenzo[h]quinazoline-4,8-dione
CID 137010131
(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
(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-6-methyl-9a-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one
CID 118291841
(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-3-[3-(3-hydroxypropyl)phenyl]-6-methyl-9a-phenyl-1,4,5,5a,6,9-hexahydrobenzo[g]indazol-7-one
CID 118291355
(4aS,5S,7Z,8aS)-7-(hydroxymethylidene)-2-(2-methoxyethyl)-5-methyl-8a-phenyl-4,4a,5,8-tetrahydro-3H-isoquinoline-1,6-dione
CID 146248650
(6aS,7S,9Z,10aS)-9-(hydroxymethylidene)-4-methoxy-2-(2-methoxyphenyl)-7-methyl-10a-phenyl-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one
CID 118291027
(5aS,6S,9aR)-1,6-dimethyl-7-oxo-9a-phenyl-3-pyridin-3-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 118291735
(5aS,6S,8Z,9aS)-9a-benzyl-8-(hydroxymethylidene)-1,6-dimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one
CID 118291420
(6aS,7S,10aS)-9-(hydroxymethylidene)-10a-(4-methoxyphenyl)-2,7-dimethyl-4-[4-(1H-pyrazol-5-yl)phenyl]-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-8-one
CID 154369847
(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 153375659

Frequently Asked Questions

What is the IUPAC name of (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-1,6-dimethyl-3,9a-diphenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one?
The IUPAC name of (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-1,6-dimethyl-3,9a-diphenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one (CID 118291071) is (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-1,6-dimethyl-3,9a-diphenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one.
What is the SMILES notation for (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-1,6-dimethyl-3,9a-diphenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one?
The canonical SMILES for (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-1,6-dimethyl-3,9a-diphenyl-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(c(-c4ccccc4)nn3C)CC[C@@H]12.
What is the InChIKey of (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-1,6-dimethyl-3,9a-diphenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one?
The InChIKey is IVDBGNSYNINXFT-OHASDLNISA-N. The full InChI is InChI=1S/C26H26N2O2/c1-17-22-14-13-21-23(18-9-5-3-6-10-18)27-28(2)25(21)26(22,15-19(16-29)24(17)30)20-11-7-4-8-12-20/h3-12,16-17,22,29H,13-15H2,1-2H3/b19-16-/t17-,22-,26+/m0/s1.
What are the key properties of (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-1,6-dimethyl-3,9a-diphenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one?
(5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-1,6-dimethyl-3,9a-diphenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one has a molecular weight of 398.51 g/mol, XLogP of 4.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,8Z,9aS)-8-(hydroxymethylidene)-1,6-dimethyl-3,9a-diphenyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one is sourced from PubChem (CID 118291071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).