2,6,9a-trimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

C20H20N4O — CID 77393164

IUPAC2,6,9a-trimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESCC1C(=O)C(C#N)=CC2(C)c3nn(C)c(-c4ccccn4)c3CCC12
InChIInChI=1S/C20H20N4O/c1-12-15-8-7-14-17(16-6-4-5-9-22-16)24(3)23-19(14)20(15,2)10-13(11-21)18(12)25/h4-6,9-10,12,15H,7-8H2,1-3H3
InChIKeyWWHAVJDFAILAME-UHFFFAOYSA-N
MW332.41 g/mol
LogP2.97
Rot. Bonds1

About 2,6,9a-trimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile

2,6,9a-trimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (PubChem CID 77393164) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is 2,6,9a-trimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.

Molecular Properties

Compound Name2,6,9a-trimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
PubChem CID77393164
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name2,6,9a-trimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile
SMILESCC1C(=O)C(C#N)=CC2(C)c3nn(C)c(-c4ccccn4)c3CCC12
InChIInChI=1S/C20H20N4O/c1-12-15-8-7-14-17(16-6-4-5-9-22-16)24(3)23-19(14)20(15,2)10-13(11-21)18(12)25/h4-6,9-10,12,15H,7-8H2,1-3H3
InChIKeyWWHAVJDFAILAME-UHFFFAOYSA-N
XLogP2.97
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6,9a-trimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The IUPAC name of 2,6,9a-trimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile (CID 77393164) is 2,6,9a-trimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile.
What is the SMILES notation for 2,6,9a-trimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The canonical SMILES for 2,6,9a-trimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is CC1C(=O)C(C#N)=CC2(C)c3nn(C)c(-c4ccccn4)c3CCC12.
What is the InChIKey of 2,6,9a-trimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
The InChIKey is WWHAVJDFAILAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O/c1-12-15-8-7-14-17(16-6-4-5-9-22-16)24(3)23-19(14)20(15,2)10-13(11-21)18(12)25/h4-6,9-10,12,15H,7-8H2,1-3H3.
What are the key properties of 2,6,9a-trimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile?
2,6,9a-trimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile has a molecular weight of 332.41 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6,9a-trimethyl-7-oxo-3-pyridin-2-yl-4,5,5a,6-tetrahydrobenzo[g]indazole-8-carbonitrile is sourced from PubChem (CID 77393164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).