1-[2-[6-[(4-cyclohexyloxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione

C28H32N6O3 — CID 178141958

About 1-[2-[6-[(4-cyclohexyloxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione

1-[2-[6-[(4-cyclohexyloxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione (PubChem CID 178141958) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is 1-[2-[6-[(4-cyclohexyloxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[2-[6-[(4-cyclohexyloxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 178141958
• Molecular Formula: C28H32N6O3
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.25
• IUPAC Name: 1-[2-[6-[(4-cyclohexyloxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
• SMILES: Cn1c(N2CCC(=O)NC2=O)cnc1-c1ccc2c(n1)CN(Cc1ccc(OC3CCCCC3)cc1)C2
• InChI: InChI=1S/C28H32N6O3/c1-32-26(34-14-13-25(35)31-28(34)36)15-29-27(32)23-12-9-20-17-33(18-24(20)30-23)16-19-7-10-22(11-8-19)37-21-5-3-2-4-6-21/h7-12,15,21H,2-6,13-14,16-18H2,1H3,(H,31,35,36)
• InChIKey: ZDTYZVIVLXOPDQ-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-[(4-cyclohexyloxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[2-[6-[(4-cyclohexyloxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione (CID 178141958) is 1-[2-[6-[(4-cyclohexyloxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[2-[6-[(4-cyclohexyloxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[2-[6-[(4-cyclohexyloxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione is Cn1c(N2CCC(=O)NC2=O)cnc1-c1ccc2c(n1)CN(Cc1ccc(OC3CCCCC3)cc1)C2.

What is the InChIKey of 1-[2-[6-[(4-cyclohexyloxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione?

The InChIKey is ZDTYZVIVLXOPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-32-26(34-14-13-25(35)31-28(34)36)15-29-27(32)23-12-9-20-17-33(18-24(20)30-23)16-19-7-10-22(11-8-19)37-21-5-3-2-4-6-21/h7-12,15,21H,2-6,13-14,16-18H2,1H3,(H,31,35,36).

What are the key properties of 1-[2-[6-[(4-cyclohexyloxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione?

1-[2-[6-[(4-cyclohexyloxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione has a molecular weight of 500.60 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[6-[(4-cyclohexyloxyphenyl)methyl]-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 178141958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).