1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(2-oxocyclohexyl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-indene-2,4'-cyclohexene]-1-one

C33H32N6O2 — CID 175086923

About 1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(2-oxocyclohexyl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-indene-2,4'-cyclohexene]-1-one

1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(2-oxocyclohexyl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-indene-2,4'-cyclohexene]-1-one (PubChem CID 175086923) has the molecular formula C33H32N6O2 and a molecular weight of 544.66 g/mol. Its IUPAC name is 1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(2-oxocyclohexyl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-indene-2,4'-cyclohexene]-1-one.

Molecular Properties

• Compound Name: 1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(2-oxocyclohexyl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-indene-2,4'-cyclohexene]-1-one
• PubChem CID: 175086923
• Molecular Formula: C33H32N6O2
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.26
• IUPAC Name: 1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(2-oxocyclohexyl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-indene-2,4'-cyclohexene]-1-one
• SMILES: O=C1CCCCC1n1nc(N2CCCc3ncccc32)c2ncc(C3=CCC4(CC3)Cc3ccccc3C4=O)nc21
• InChI: InChI=1S/C33H32N6O2/c40-28-12-4-3-10-27(28)39-31-29(32(37-39)38-18-6-9-24-26(38)11-5-17-34-24)35-20-25(36-31)21-13-15-33(16-14-21)19-22-7-1-2-8-23(22)30(33)41/h1-2,5,7-8,11,13,17,20,27H,3-4,6,9-10,12,14-16,18-19H2
• InChIKey: KXFNQPTZSAWDIL-UHFFFAOYSA-N
• XLogP: 5.98
• TPSA: 93.87 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(2-oxocyclohexyl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-indene-2,4'-cyclohexene]-1-one?

The IUPAC name of 1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(2-oxocyclohexyl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-indene-2,4'-cyclohexene]-1-one (CID 175086923) is 1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(2-oxocyclohexyl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-indene-2,4'-cyclohexene]-1-one.

What is the SMILES notation for 1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(2-oxocyclohexyl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-indene-2,4'-cyclohexene]-1-one?

The canonical SMILES for 1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(2-oxocyclohexyl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-indene-2,4'-cyclohexene]-1-one is O=C1CCCCC1n1nc(N2CCCc3ncccc32)c2ncc(C3=CCC4(CC3)Cc3ccccc3C4=O)nc21.

What is the InChIKey of 1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(2-oxocyclohexyl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-indene-2,4'-cyclohexene]-1-one?

The InChIKey is KXFNQPTZSAWDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N6O2/c40-28-12-4-3-10-27(28)39-31-29(32(37-39)38-18-6-9-24-26(38)11-5-17-34-24)35-20-25(36-31)21-13-15-33(16-14-21)19-22-7-1-2-8-23(22)30(33)41/h1-2,5,7-8,11,13,17,20,27H,3-4,6,9-10,12,14-16,18-19H2.

What are the key properties of 1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(2-oxocyclohexyl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-indene-2,4'-cyclohexene]-1-one?

1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(2-oxocyclohexyl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-indene-2,4'-cyclohexene]-1-one has a molecular weight of 544.66 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[3-(3,4-dihydro-2H-1,5-naphthyridin-1-yl)-1-(2-oxocyclohexyl)pyrazolo[3,4-b]pyrazin-6-yl]spiro[3H-indene-2,4'-cyclohexene]-1-one is sourced from PubChem (CID 175086923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).