[6-[(3S)-3-aminopiperidin-1-yl]-3-ethyl-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-7-yl]-methylidyneazanium

C20H29N6O2+ — CID 143491405

About [6-[(3S)-3-aminopiperidin-1-yl]-3-ethyl-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-7-yl]-methylidyneazanium

[6-[(3S)-3-aminopiperidin-1-yl]-3-ethyl-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-7-yl]-methylidyneazanium (PubChem CID 143491405) has the molecular formula C20H29N6O2+ and a molecular weight of 385.49 g/mol. Its IUPAC name is [6-[(3S)-3-aminopiperidin-1-yl]-3-ethyl-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-7-yl]-methylidyneazanium.

Molecular Properties

• Compound Name: [6-[(3S)-3-aminopiperidin-1-yl]-3-ethyl-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-7-yl]-methylidyneazanium
• PubChem CID: 143491405
• Molecular Formula: C20H29N6O2+
• Molecular Weight: 385.49 g/mol
• Exact Mass: 385.23
• IUPAC Name: [6-[(3S)-3-aminopiperidin-1-yl]-3-ethyl-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-7-yl]-methylidyneazanium
• SMILES: C#[N+]c1c(N2CCC[C@H](N)C2)n(CC=C(C)C)c2c(=O)n(CC)c(=O)n(C)c12
• InChI: InChI=1S/C20H29N6O2/c1-6-25-19(27)17-16(23(5)20(25)28)15(22-4)18(26(17)11-9-13(2)3)24-10-7-8-14(21)12-24/h4,9,14H,6-8,10-12,21H2,1-3,5H3/q+1/t14-/m0/s1
• InChIKey: QSQDQNPITLSWTQ-AWEZNQCLSA-N
• XLogP: 2.01
• TPSA: 82.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.49
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-ethyl-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-7-yl]-methylidyneazanium?

The IUPAC name of [6-[(3S)-3-aminopiperidin-1-yl]-3-ethyl-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-7-yl]-methylidyneazanium (CID 143491405) is [6-[(3S)-3-aminopiperidin-1-yl]-3-ethyl-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-7-yl]-methylidyneazanium.

What is the SMILES notation for [6-[(3S)-3-aminopiperidin-1-yl]-3-ethyl-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-7-yl]-methylidyneazanium?

The canonical SMILES for [6-[(3S)-3-aminopiperidin-1-yl]-3-ethyl-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-7-yl]-methylidyneazanium is C#[N+]c1c(N2CCC[C@H](N)C2)n(CC=C(C)C)c2c(=O)n(CC)c(=O)n(C)c12.

What is the InChIKey of [6-[(3S)-3-aminopiperidin-1-yl]-3-ethyl-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-7-yl]-methylidyneazanium?

The InChIKey is QSQDQNPITLSWTQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H29N6O2/c1-6-25-19(27)17-16(23(5)20(25)28)15(22-4)18(26(17)11-9-13(2)3)24-10-7-8-14(21)12-24/h4,9,14H,6-8,10-12,21H2,1-3,5H3/q+1/t14-/m0/s1.

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

[6-[(3S)-3-aminopiperidin-1-yl]-3-ethyl-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-7-yl]-methylidyneazanium has a molecular weight of 385.49 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[(3S)-3-aminopiperidin-1-yl]-3-ethyl-1-methyl-5-(3-methylbut-2-enyl)-2,4-dioxopyrrolo[3,2-d]pyrimidin-7-yl]-methylidyneazanium is sourced from PubChem (CID 143491405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).