3-[[7-cyano-6-(1,4-diazepan-1-yl)-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]methyl]isoquinoline-4-carbonitrile

C29H30N8O2 — CID 57395249

About 3-[[7-cyano-6-(1,4-diazepan-1-yl)-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]methyl]isoquinoline-4-carbonitrile

3-[[7-cyano-6-(1,4-diazepan-1-yl)-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]methyl]isoquinoline-4-carbonitrile (PubChem CID 57395249) has the molecular formula C29H30N8O2 and a molecular weight of 522.61 g/mol. Its IUPAC name is 3-[[7-cyano-6-(1,4-diazepan-1-yl)-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]methyl]isoquinoline-4-carbonitrile.

Molecular Properties

• Compound Name: 3-[[7-cyano-6-(1,4-diazepan-1-yl)-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]methyl]isoquinoline-4-carbonitrile
• PubChem CID: 57395249
• Molecular Formula: C29H30N8O2
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.25
• IUPAC Name: 3-[[7-cyano-6-(1,4-diazepan-1-yl)-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]methyl]isoquinoline-4-carbonitrile
• SMILES: CC(C)=CCn1c(N2CCCNCC2)c(C#N)c2c1c(=O)n(Cc1ncc3ccccc3c1C#N)c(=O)n2C
• InChI: InChI=1S/C29H30N8O2/c1-19(2)9-13-36-26-25(23(16-31)27(36)35-12-6-10-32-11-14-35)34(3)29(39)37(28(26)38)18-24-22(15-30)21-8-5-4-7-20(21)17-33-24/h4-5,7-9,17,32H,6,10-14,18H2,1-3H3
• InChIKey: KTVXOJMKMNUCCO-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 124.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[7-cyano-6-(1,4-diazepan-1-yl)-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]methyl]isoquinoline-4-carbonitrile?

The IUPAC name of 3-[[7-cyano-6-(1,4-diazepan-1-yl)-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]methyl]isoquinoline-4-carbonitrile (CID 57395249) is 3-[[7-cyano-6-(1,4-diazepan-1-yl)-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]methyl]isoquinoline-4-carbonitrile.

What is the SMILES notation for 3-[[7-cyano-6-(1,4-diazepan-1-yl)-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]methyl]isoquinoline-4-carbonitrile?

The canonical SMILES for 3-[[7-cyano-6-(1,4-diazepan-1-yl)-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]methyl]isoquinoline-4-carbonitrile is CC(C)=CCn1c(N2CCCNCC2)c(C#N)c2c1c(=O)n(Cc1ncc3ccccc3c1C#N)c(=O)n2C.

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

The InChIKey is KTVXOJMKMNUCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O2/c1-19(2)9-13-36-26-25(23(16-31)27(36)35-12-6-10-32-11-14-35)34(3)29(39)37(28(26)38)18-24-22(15-30)21-8-5-4-7-20(21)17-33-24/h4-5,7-9,17,32H,6,10-14,18H2,1-3H3.

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

3-[[7-cyano-6-(1,4-diazepan-1-yl)-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]methyl]isoquinoline-4-carbonitrile has a molecular weight of 522.61 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-cyano-6-(1,4-diazepan-1-yl)-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-3-yl]methyl]isoquinoline-4-carbonitrile is sourced from PubChem (CID 57395249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).