1-[2-[6-[(4-cyclohexyloxy-2-hydroxyphenyl)methyl]-7,7-dimethyl-5H-pyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione

C30H36N6O4 — CID 178142210

About 1-[2-[6-[(4-cyclohexyloxy-2-hydroxyphenyl)methyl]-7,7-dimethyl-5H-pyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione

1-[2-[6-[(4-cyclohexyloxy-2-hydroxyphenyl)methyl]-7,7-dimethyl-5H-pyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione (PubChem CID 178142210) has the molecular formula C30H36N6O4 and a molecular weight of 544.66 g/mol. Its IUPAC name is 1-[2-[6-[(4-cyclohexyloxy-2-hydroxyphenyl)methyl]-7,7-dimethyl-5H-pyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[2-[6-[(4-cyclohexyloxy-2-hydroxyphenyl)methyl]-7,7-dimethyl-5H-pyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 178142210
• Molecular Formula: C30H36N6O4
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.28
• IUPAC Name: 1-[2-[6-[(4-cyclohexyloxy-2-hydroxyphenyl)methyl]-7,7-dimethyl-5H-pyrrolo[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)C(C)(C)N(Cc1ccc(OC3CCCCC3)cc1O)C2
• InChI: InChI=1S/C30H36N6O4/c1-30(2)27-20(18-35(30)17-19-9-11-22(15-24(19)37)40-21-7-5-4-6-8-21)10-12-23(32-27)28-31-16-26(34(28)3)36-14-13-25(38)33-29(36)39/h9-12,15-16,21,37H,4-8,13-14,17-18H2,1-3H3,(H,33,38,39)
• InChIKey: WJYAUPRFBJWESM-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 112.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-[(4-cyclohexyloxy-2-hydroxyphenyl)methyl]-7,7-dimethyl-5H-pyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[2-[6-[(4-cyclohexyloxy-2-hydroxyphenyl)methyl]-7,7-dimethyl-5H-pyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione (CID 178142210) is 1-[2-[6-[(4-cyclohexyloxy-2-hydroxyphenyl)methyl]-7,7-dimethyl-5H-pyrrolo[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-cyclohexyloxy-2-hydroxyphenyl)methyl]-7,7-dimethyl-5H-pyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[2-[6-[(4-cyclohexyloxy-2-hydroxyphenyl)methyl]-7,7-dimethyl-5H-pyrrolo[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)C(C)(C)N(Cc1ccc(OC3CCCCC3)cc1O)C2.

What is the InChIKey of 1-[2-[6-[(4-cyclohexyloxy-2-hydroxyphenyl)methyl]-7,7-dimethyl-5H-pyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione?

The InChIKey is WJYAUPRFBJWESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O4/c1-30(2)27-20(18-35(30)17-19-9-11-22(15-24(19)37)40-21-7-5-4-6-8-21)10-12-23(32-27)28-31-16-26(34(28)3)36-14-13-25(38)33-29(36)39/h9-12,15-16,21,37H,4-8,13-14,17-18H2,1-3H3,(H,33,38,39).

What are the key properties of 1-[2-[6-[(4-cyclohexyloxy-2-hydroxyphenyl)methyl]-7,7-dimethyl-5H-pyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione?

1-[2-[6-[(4-cyclohexyloxy-2-hydroxyphenyl)methyl]-7,7-dimethyl-5H-pyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione has a molecular weight of 544.66 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[6-[(4-cyclohexyloxy-2-hydroxyphenyl)methyl]-7,7-dimethyl-5H-pyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 178142210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).