3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide;methanamine

C28H36N8O2 — CID 145052816

About 3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide;methanamine

3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide;methanamine (PubChem CID 145052816) has the molecular formula C28H36N8O2 and a molecular weight of 516.65 g/mol. Its IUPAC name is 3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide;methanamine.

Molecular Properties

• Compound Name: 3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide;methanamine
• PubChem CID: 145052816
• Molecular Formula: C28H36N8O2
• Molecular Weight: 516.65 g/mol
• Exact Mass: 516.30
• IUPAC Name: 3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide;methanamine
• SMILES: C=N/C(=N\C=N\c1ccc(N2CCN(C3COC3)CC2)cc1)c1ccc(N2CC[C@H](O)C2)c(C#N)c1.CN
• InChI: InChI=1S/C27H31N7O2.CH5N/c1-29-27(20-2-7-26(21(14-20)15-28)34-9-8-25(35)16-34)31-19-30-22-3-5-23(6-4-22)32-10-12-33(13-11-32)24-17-36-18-24;1-2/h2-7,14,19,24-25,35H,1,8-13,16-18H2;2H2,1H3/b30-19+,31-27-;/t25-;/m0./s1
• InChIKey: HUSGZVABVIGAQV-LUDGTIJWSA-N
• XLogP: 2.03
• TPSA: 126.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.65
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide;methanamine?

The IUPAC name of 3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide;methanamine (CID 145052816) is 3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide;methanamine.

What is the SMILES notation for 3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide;methanamine?

The canonical SMILES for 3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide;methanamine is C=N/C(=N\C=N\c1ccc(N2CCN(C3COC3)CC2)cc1)c1ccc(N2CC[C@H](O)C2)c(C#N)c1.CN.

What is the InChIKey of 3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide;methanamine?

The InChIKey is HUSGZVABVIGAQV-LUDGTIJWSA-N. The full InChI is InChI=1S/C27H31N7O2.CH5N/c1-29-27(20-2-7-26(21(14-20)15-28)34-9-8-25(35)16-34)31-19-30-22-3-5-23(6-4-22)32-10-12-33(13-11-32)24-17-36-18-24;1-2/h2-7,14,19,24-25,35H,1,8-13,16-18H2;2H2,1H3/b30-19+,31-27-;/t25-;/m0./s1.

What are the key properties of 3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide;methanamine?

3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide;methanamine has a molecular weight of 516.65 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyano-4-[(3S)-3-hydroxypyrrolidin-1-yl]-N-methylidene-N'-[[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]iminomethyl]benzenecarboximidamide;methanamine is sourced from PubChem (CID 145052816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).