6-(1,4-Diazepan-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

C27H32N6O4 — CID 57398779

About 6-(1,4-Diazepan-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

6-(1,4-Diazepan-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 57398779) has the molecular formula C27H32N6O4 and a molecular weight of 504.60 g/mol. Its IUPAC name is 6-(1,4-diazepan-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

• Compound Name: 6-(1,4-Diazepan-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
• PubChem CID: 57398779
• Molecular Formula: C27H32N6O4
• Molecular Weight: 504.60 g/mol
• Exact Mass: 504.25
• IUPAC Name: 6-(1,4-diazepan-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
• SMILES: CC(=CCN1C2=C(C(=C1N3CCCNCC3)C#N)N(C(=O)N(C2=O)CC(=O)C4=CC(=CC=C4)OC)C)C
• InChI: InChI=1S/C27H32N6O4/c1-18(2)9-13-32-24-23(21(16-28)25(32)31-12-6-10-29-11-14-31)30(3)27(36)33(26(24)35)17-22(34)19-7-5-8-20(15-19)37-4/h5,7-9,15,29H,6,10-14,17H2,1-4H3
• InChIKey: UHCGBYNFQULPRR-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 111.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: 956

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.60
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(1,4-Diazepan-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The IUPAC name of 6-(1,4-Diazepan-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 57398779) is 6-(1,4-diazepan-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.

What is the SMILES notation for 6-(1,4-Diazepan-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The canonical SMILES for 6-(1,4-Diazepan-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is CC(=CCN1C2=C(C(=C1N3CCCNCC3)C#N)N(C(=O)N(C2=O)CC(=O)C4=CC(=CC=C4)OC)C)C.

What is the InChIKey of 6-(1,4-Diazepan-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?

The InChIKey is UHCGBYNFQULPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O4/c1-18(2)9-13-32-24-23(21(16-28)25(32)31-12-6-10-29-11-14-31)30(3)27(36)33(26(24)35)17-22(34)19-7-5-8-20(15-19)37-4/h5,7-9,15,29H,6,10-14,17H2,1-4H3.

What are the key properties of 6-(1,4-Diazepan-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile?

6-(1,4-Diazepan-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 504.60 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,4-Diazepan-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 57398779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).