6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

C29H30N6O4 — CID 23633350

About 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile

6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (PubChem CID 23633350) has the molecular formula C29H30N6O4 and a molecular weight of 526.60 g/mol. Its IUPAC name is 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.

Molecular Properties

• Compound Name: 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
• PubChem CID: 23633350
• Molecular Formula: C29H30N6O4
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.23
• IUPAC Name: 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-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)n3Cc3ccccc3)n(C)c2=O)c1
• InChI: InChI=1S/C29H30N6O4/c1-32-25-23(15-30)27(33-13-7-11-21(31)17-33)34(16-19-8-4-3-5-9-19)26(25)28(37)35(29(32)38)18-24(36)20-10-6-12-22(14-20)39-2/h3-6,8-10,12,14,21H,7,11,13,16-18,31H2,1-2H3/t21-/m0/s1
• InChIKey: YSWYESAJMAXMOW-NRFANRHFSA-N
• XLogP: 2.24
• TPSA: 128.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile (CID 23633350) is 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile.

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

The canonical SMILES for 6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-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)n3Cc3ccccc3)n(C)c2=O)c1.

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

The InChIKey is YSWYESAJMAXMOW-NRFANRHFSA-N. The full InChI is InChI=1S/C29H30N6O4/c1-32-25-23(15-30)27(33-13-7-11-21(31)17-33)34(16-19-8-4-3-5-9-19)26(25)28(37)35(29(32)38)18-24(36)20-10-6-12-22(14-20)39-2/h3-6,8-10,12,14,21H,7,11,13,16-18,31H2,1-2H3/t21-/m0/s1.

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

6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile has a molecular weight of 526.60 g/mol, XLogP of 2.24, 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]-5-benzyl-3-[2-(3-methoxyphenyl)-2-oxoethyl]-1-methyl-2,4-dioxopyrrolo[3,2-d]pyrimidine-7-carbonitrile is sourced from PubChem (CID 23633350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).