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

C30H36N6O3 — CID 178141843

About 1-[2-[6-[(4-cyclohexyloxyphenyl)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-cyclohexyloxyphenyl)methyl]-7,7-dimethyl-5H-pyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione (PubChem CID 178141843) has the molecular formula C30H36N6O3 and a molecular weight of 528.66 g/mol. Its IUPAC name is 1-[2-[6-[(4-cyclohexyloxyphenyl)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-cyclohexyloxyphenyl)methyl]-7,7-dimethyl-5H-pyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione
• PubChem CID: 178141843
• Molecular Formula: C30H36N6O3
• Molecular Weight: 528.66 g/mol
• Exact Mass: 528.28
• IUPAC Name: 1-[2-[6-[(4-cyclohexyloxyphenyl)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)cc1)C2
• InChI: InChI=1S/C30H36N6O3/c1-30(2)27-21(19-35(30)18-20-9-12-23(13-10-20)39-22-7-5-4-6-8-22)11-14-24(32-27)28-31-17-26(34(28)3)36-16-15-25(37)33-29(36)38/h9-14,17,22H,4-8,15-16,18-19H2,1-3H3,(H,33,37,38)
• InChIKey: VSUQGTJAOHAMOA-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 92.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.66
LogP ≤ 5	4.89
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]-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-cyclohexyloxyphenyl)methyl]-7,7-dimethyl-5H-pyrrolo[3,4-b]pyridin-2-yl]-3-methylimidazol-4-yl]-1,3-diazinane-2,4-dione (CID 178141843) is 1-[2-[6-[(4-cyclohexyloxyphenyl)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-cyclohexyloxyphenyl)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-cyclohexyloxyphenyl)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)cc1)C2.

What is the InChIKey of 1-[2-[6-[(4-cyclohexyloxyphenyl)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 VSUQGTJAOHAMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O3/c1-30(2)27-21(19-35(30)18-20-9-12-23(13-10-20)39-22-7-5-4-6-8-22)11-14-24(32-27)28-31-17-26(34(28)3)36-16-15-25(37)33-29(36)38/h9-14,17,22H,4-8,15-16,18-19H2,1-3H3,(H,33,37,38).

What are the key properties of 1-[2-[6-[(4-cyclohexyloxyphenyl)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-cyclohexyloxyphenyl)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 528.66 g/mol, XLogP of 4.89, 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]-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 178141843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).