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

C28H31N7O2 — CID 57391804

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

6-[(3S)-3-aminopiperidin-1-yl]-3-(isoquinolin-1-ylmethyl)-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 57391804) has the molecular formula C28H31N7O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is 6-[(3S)-3-aminopiperidin-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-[(3S)-3-aminopiperidin-1-yl]-3-(isoquinolin-1-ylmethyl)-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
• PubChem CID: 57391804
• Molecular Formula: C28H31N7O2
• Molecular Weight: 497.60 g/mol
• Exact Mass: 497.25
• IUPAC Name: 6-[(3S)-3-aminopiperidin-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(N2CCC[C@H](N)C2)c(C#N)c2c1c(=O)n(Cc1nccc3ccccc13)c(=O)n2C
• InChI: InChI=1S/C28H31N7O2/c1-18(2)11-14-34-25-24(22(15-29)26(34)33-13-6-8-20(30)16-33)32(3)28(37)35(27(25)36)17-23-21-9-5-4-7-19(21)10-12-31-23/h4-5,7,9-12,20H,6,8,13-14,16-17,30H2,1-3H3/t20-/m0/s1
• InChIKey: HGHVKBWSAOTJGC-FQEVSTJZSA-N
• XLogP: 2.86
• TPSA: 114.87 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	2.86
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-[(3S)-3-aminopiperidin-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-[(3S)-3-aminopiperidin-1-yl]-3-(isoquinolin-1-ylmethyl)-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 57391804) is 6-[(3S)-3-aminopiperidin-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-[(3S)-3-aminopiperidin-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-[(3S)-3-aminopiperidin-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(N2CCC[C@H](N)C2)c(C#N)c2c1c(=O)n(Cc1nccc3ccccc13)c(=O)n2C.

What is the InChIKey of 6-[(3S)-3-aminopiperidin-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 HGHVKBWSAOTJGC-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H31N7O2/c1-18(2)11-14-34-25-24(22(15-29)26(34)33-13-6-8-20(30)16-33)32(3)28(37)35(27(25)36)17-23-21-9-5-4-7-19(21)10-12-31-23/h4-5,7,9-12,20H,6,8,13-14,16-17,30H2,1-3H3/t20-/m0/s1.

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

6-[(3S)-3-aminopiperidin-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 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S)-3-aminopiperidin-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 57391804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).