2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid

C24H24N4O2 — CID 24983913

IUPAC2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
SMILESCc1nc(N2N=C3c4ccc(C(=O)O)cc4CCC3C2C2CCCC2)ccc1C#N
InChIInChI=1S/C24H24N4O2/c1-14-18(13-25)8-11-21(26-14)28-23(15-4-2-3-5-15)20-10-6-16-12-17(24(29)30)7-9-19(16)22(20)27-28/h7-9,11-12,15,20,23H,2-6,10H2,1H3,(H,29,30)
InChIKeyIZYLHHSKJUTTDP-UHFFFAOYSA-N
MW400.48 g/mol
LogP4.31
Rot. Bonds3

About 2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid

2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid (PubChem CID 24983913) has the molecular formula C24H24N4O2 and a molecular weight of 400.48 g/mol. Its IUPAC name is 2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid.

Molecular Properties

Compound Name2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
PubChem CID24983913
Molecular FormulaC24H24N4O2
Molecular Weight400.48 g/mol
Exact Mass400.19
IUPAC Name2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid
SMILESCc1nc(N2N=C3c4ccc(C(=O)O)cc4CCC3C2C2CCCC2)ccc1C#N
InChIInChI=1S/C24H24N4O2/c1-14-18(13-25)8-11-21(26-14)28-23(15-4-2-3-5-15)20-10-6-16-12-17(24(29)30)7-9-19(16)22(20)27-28/h7-9,11-12,15,20,23H,2-6,10H2,1H3,(H,29,30)
InChIKeyIZYLHHSKJUTTDP-UHFFFAOYSA-N
XLogP4.31
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid?
The IUPAC name of 2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid (CID 24983913) is 2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid.
What is the SMILES notation for 2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid?
The canonical SMILES for 2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid is Cc1nc(N2N=C3c4ccc(C(=O)O)cc4CCC3C2C2CCCC2)ccc1C#N.
What is the InChIKey of 2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid?
The InChIKey is IZYLHHSKJUTTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O2/c1-14-18(13-25)8-11-21(26-14)28-23(15-4-2-3-5-15)20-10-6-16-12-17(24(29)30)7-9-19(16)22(20)27-28/h7-9,11-12,15,20,23H,2-6,10H2,1H3,(H,29,30).
What are the key properties of 2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid?
2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid has a molecular weight of 400.48 g/mol, XLogP of 4.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyano-6-methyl-2-pyridinyl)-3-cyclopentyl-3,3a,4,5-tetrahydrobenzo[g]indazole-7-carboxylic acid is sourced from PubChem (CID 24983913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).