(5aS,6S,9aR)-9a-benzyl-1,6-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

C21H21N3O — CID 118291446

IUPAC(5aS,6S,9aR)-9a-benzyl-1,6-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESC[C@@H]1C(=O)C(C#N)=C[C@]2(Cc3ccccc3)c3c(cnn3C)CC[C@@H]12
InChIInChI=1S/C21H21N3O/c1-14-18-9-8-16-13-23-24(2)20(16)21(18,11-17(12-22)19(14)25)10-15-6-4-3-5-7-15/h3-7,11,13-14,18H,8-10H2,1-2H3/t14-,18-,21-/m0/s1
InChIKeyCEUCESICTVVGIB-XQAUZQBESA-N
MW331.42 g/mol
LogP3.13
Rot. Bonds2

About (5aS,6S,9aR)-9a-benzyl-1,6-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

(5aS,6S,9aR)-9a-benzyl-1,6-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (PubChem CID 118291446) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is (5aS,6S,9aR)-9a-benzyl-1,6-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name(5aS,6S,9aR)-9a-benzyl-1,6-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
PubChem CID118291446
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name(5aS,6S,9aR)-9a-benzyl-1,6-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESC[C@@H]1C(=O)C(C#N)=C[C@]2(Cc3ccccc3)c3c(cnn3C)CC[C@@H]12
InChIInChI=1S/C21H21N3O/c1-14-18-9-8-16-13-23-24(2)20(16)21(18,11-17(12-22)19(14)25)10-15-6-4-3-5-7-15/h3-7,11,13-14,18H,8-10H2,1-2H3/t14-,18-,21-/m0/s1
InChIKeyCEUCESICTVVGIB-XQAUZQBESA-N
XLogP3.13
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5aS,6S,8Z,9aS)-9a-benzyl-8-(hydroxymethylidene)-1,6-dimethyl-5,5a,6,9-tetrahydro-4H-benzo[g]indazol-7-one
CID 118291420
(5aS,6S,9aR)-1-[(4-bromophenyl)methyl]-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 118291744
9'a-benzyl-1',6'-dimethylspiro[1,3-dioxolane-2,7'-4,5,5a,6,8,9-hexahydrobenzo[g]indazole]
CID 118291993
6-methyl-2-methylsulfonyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 118257615
(5aR,6R,9aR)-2-(2-hydroxyacetyl)-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 118257413
2,6-dimethyl-7-oxo-3,9a-diphenyl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 118291588
(6aS,7S,10aR)-4-[1-(2-hydroxyethyl)pyrazol-4-yl]-2,7-dimethyl-8-oxo-10a-phenyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 118290997
(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
[2-[(5aS,6S,9aR)-8-cyano-6-methyl-7-oxo-9a-phenyl-4,5,5a,6-tetrahydrobenzo[g]indazol-2-yl]-2-oxoethyl]carbamic acid
CID 118291754
(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
(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(4-phenylphenyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 153375659
(5aR,6R,9aS)-6,9a-dimethyl-7-oxo-3-phenyl-1-(2,2,2-trifluoroethyl)-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
CID 153379840

Frequently Asked Questions

What is the IUPAC name of (5aS,6S,9aR)-9a-benzyl-1,6-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The IUPAC name of (5aS,6S,9aR)-9a-benzyl-1,6-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (CID 118291446) is (5aS,6S,9aR)-9a-benzyl-1,6-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.
What is the SMILES notation for (5aS,6S,9aR)-9a-benzyl-1,6-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The canonical SMILES for (5aS,6S,9aR)-9a-benzyl-1,6-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is C[C@@H]1C(=O)C(C#N)=C[C@]2(Cc3ccccc3)c3c(cnn3C)CC[C@@H]12.
What is the InChIKey of (5aS,6S,9aR)-9a-benzyl-1,6-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The InChIKey is CEUCESICTVVGIB-XQAUZQBESA-N. The full InChI is InChI=1S/C21H21N3O/c1-14-18-9-8-16-13-23-24(2)20(16)21(18,11-17(12-22)19(14)25)10-15-6-4-3-5-7-15/h3-7,11,13-14,18H,8-10H2,1-2H3/t14-,18-,21-/m0/s1.
What are the key properties of (5aS,6S,9aR)-9a-benzyl-1,6-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
(5aS,6S,9aR)-9a-benzyl-1,6-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile has a molecular weight of 331.42 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6S,9aR)-9a-benzyl-1,6-dimethyl-7-oxo-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 118291446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).