6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

C28H31N7O2 — CID 57400458

About 6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 57400458) has the molecular formula C28H31N7O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is 6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-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-(isoquinolin-1-ylmethyl)-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
• PubChem CID: 57400458
• Molecular Formula: C28H31N7O2
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.25
• IUPAC Name: 6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
• SMILES: CC(C)=CCn1c(N2CCCNCC2)c(C#N)c2c1c(=O)n(Cc1nccc3ccccc13)c(=O)n2C
• InChI: InChI=1S/C28H31N7O2/c1-19(2)10-15-34-25-24(22(17-29)26(34)33-14-6-11-30-13-16-33)32(3)28(37)35(27(25)36)18-23-21-8-5-4-7-20(21)9-12-31-23/h4-5,7-10,12,30H,6,11,13-16,18H2,1-3H3
• InChIKey: TYCXZEWCOHIARO-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 100.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.60
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(isoquinolin-1-ylmethyl)-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-(isoquinolin-1-ylmethyl)-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 57400458) is 6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-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-(isoquinolin-1-ylmethyl)-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-(isoquinolin-1-ylmethyl)-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is CC(C)=CCn1c(N2CCCNCC2)c(C#N)c2c1c(=O)n(Cc1nccc3ccccc13)c(=O)n2C.

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

The InChIKey is TYCXZEWCOHIARO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2/c1-19(2)10-15-34-25-24(22(17-29)26(34)33-14-6-11-30-13-16-33)32(3)28(37)35(27(25)36)18-23-21-8-5-4-7-20(21)9-12-31-23/h4-5,7-10,12,30H,6,11,13-16,18H2,1-3H3.

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

6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 497.60 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,4-diazepan-1-yl)-3-(isoquinolin-1-ylmethyl)-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 57400458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).