6-[(3S)-3-aminopiperidin-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 57395248

About 6-[(3S)-3-aminopiperidin-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-[(3S)-3-aminopiperidin-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 57395248) has the molecular formula C27H32N6O4 and a molecular weight of 504.59 g/mol. Its IUPAC name is 6-[(3S)-3-aminopiperidin-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-[(3S)-3-aminopiperidin-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: 57395248
• Molecular Formula: C27H32N6O4
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.25
• IUPAC Name: 6-[(3S)-3-aminopiperidin-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: COc1cccc(C(=O)Cn2c(=O)c3c(c(C#N)c(N4CCC[C@H](N)C4)n3CC=C(C)C)n(C)c2=O)c1
• InChI: InChI=1S/C27H32N6O4/c1-17(2)10-12-32-24-23(21(14-28)25(32)31-11-6-8-19(29)15-31)30(3)27(36)33(26(24)35)16-22(34)18-7-5-9-20(13-18)37-4/h5,7,9-10,13,19H,6,8,11-12,15-16,29H2,1-4H3/t19-/m0/s1
• InChIKey: KRMBZIKXHYHITN-IBGZPJMESA-N
• XLogP: 2.16
• TPSA: 128.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	2.16
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 6-[(3S)-3-aminopiperidin-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-[(3S)-3-aminopiperidin-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 57395248) is 6-[(3S)-3-aminopiperidin-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-[(3S)-3-aminopiperidin-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-[(3S)-3-aminopiperidin-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 COc1cccc(C(=O)Cn2c(=O)c3c(c(C#N)c(N4CCC[C@H](N)C4)n3CC=C(C)C)n(C)c2=O)c1.

What is the InChIKey of 6-[(3S)-3-aminopiperidin-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 KRMBZIKXHYHITN-IBGZPJMESA-N. The full InChI is InChI=1S/C27H32N6O4/c1-17(2)10-12-32-24-23(21(14-28)25(32)31-11-6-8-19(29)15-31)30(3)27(36)33(26(24)35)16-22(34)18-7-5-9-20(13-18)37-4/h5,7,9-10,13,19H,6,8,11-12,15-16,29H2,1-4H3/t19-/m0/s1.

What are the key properties of 6-[(3S)-3-aminopiperidin-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-[(3S)-3-aminopiperidin-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 504.59 g/mol, XLogP of 2.16, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3S)-3-aminopiperidin-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 57395248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).