(5aR,9aS)-8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylic acid

C17H19N3O3 — CID 57387917

IUPAC(5aR,9aS)-8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylic acid
SMILESCn1nc2c(c1C(=O)O)CC[C@H]1C(C)(C)C(=O)C(C#N)=C[C@]21C
InChIInChI=1S/C17H19N3O3/c1-16(2)11-6-5-10-12(15(22)23)20(4)19-13(10)17(11,3)7-9(8-18)14(16)21/h7,11H,5-6H2,1-4H3,(H,22,23)/t11-,17-/m0/s1
InChIKeySRQWOFMAXWZZSN-GTNSWQLSSA-N
MW313.36 g/mol
LogP2.00
Rot. Bonds1

About (5aR,9aS)-8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylic acid

(5aR,9aS)-8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylic acid (PubChem CID 57387917) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is (5aR,9aS)-8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylic acid.

Molecular Properties

Compound Name(5aR,9aS)-8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylic acid
PubChem CID57387917
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC Name(5aR,9aS)-8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylic acid
SMILESCn1nc2c(c1C(=O)O)CC[C@H]1C(C)(C)C(=O)C(C#N)=C[C@]21C
InChIInChI=1S/C17H19N3O3/c1-16(2)11-6-5-10-12(15(22)23)20(4)19-13(10)17(11,3)7-9(8-18)14(16)21/h7,11H,5-6H2,1-4H3,(H,22,23)/t11-,17-/m0/s1
InChIKeySRQWOFMAXWZZSN-GTNSWQLSSA-N
XLogP2.00
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (5aR,9aS)-8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5aR,9aS)-8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylic acid?
The IUPAC name of (5aR,9aS)-8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylic acid (CID 57387917) is (5aR,9aS)-8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylic acid.
What is the SMILES notation for (5aR,9aS)-8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylic acid?
The canonical SMILES for (5aR,9aS)-8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylic acid is Cn1nc2c(c1C(=O)O)CC[C@H]1C(C)(C)C(=O)C(C#N)=C[C@]21C.
What is the InChIKey of (5aR,9aS)-8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylic acid?
The InChIKey is SRQWOFMAXWZZSN-GTNSWQLSSA-N. The full InChI is InChI=1S/C17H19N3O3/c1-16(2)11-6-5-10-12(15(22)23)20(4)19-13(10)17(11,3)7-9(8-18)14(16)21/h7,11H,5-6H2,1-4H3,(H,22,23)/t11-,17-/m0/s1.
What are the key properties of (5aR,9aS)-8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylic acid?
(5aR,9aS)-8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylic acid has a molecular weight of 313.36 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,9aS)-8-cyano-2,6,6,9a-tetramethyl-7-oxo-5,5a-dihydro-4H-benzo[g]indazole-3-carboxylic acid is sourced from PubChem (CID 57387917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).