N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-3-hydroxyphenyl]-2-hydroxy-3-nitrobenzamide;hydrochloride

C26H35ClN12O5 — CID 158566010

About N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-3-hydroxyphenyl]-2-hydroxy-3-nitrobenzamide;hydrochloride

N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-3-hydroxyphenyl]-2-hydroxy-3-nitrobenzamide;hydrochloride (PubChem CID 158566010) has the molecular formula C26H35ClN12O5 and a molecular weight of 631.10 g/mol. Its IUPAC name is N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-3-hydroxyphenyl]-2-hydroxy-3-nitrobenzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-3-hydroxyphenyl]-2-hydroxy-3-nitrobenzamide;hydrochloride
• PubChem CID: 158566010
• Molecular Formula: C26H35ClN12O5
• Molecular Weight: 631.10 g/mol
• Exact Mass: 630.25
• IUPAC Name: N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-3-hydroxyphenyl]-2-hydroxy-3-nitrobenzamide;hydrochloride
• SMILES: Cl.N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4cccc([N+](=O)[O-])c4O)cc3O)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
• InChI: InChI=1S/C26H34N12O5.ClH/c27-13-6-14(28)10-36(9-13)25-33-24(34-26(35-25)37-11-15(29)7-16(30)12-37)32-19-5-4-17(8-21(19)39)31-23(41)18-2-1-3-20(22(18)40)38(42)43;/h1-5,8,13-16,39-40H,6-7,9-12,27-30H2,(H,31,41)(H,32,33,34,35);1H/t13-,14+,15-,16+
• InChIKey: FCWWFNXFPKQBAE-HHUWWSNMSA-N
• XLogP: 0.34
• TPSA: 273.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	631.10
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-3-hydroxyphenyl]-2-hydroxy-3-nitrobenzamide;hydrochloride?

The IUPAC name of N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-3-hydroxyphenyl]-2-hydroxy-3-nitrobenzamide;hydrochloride (CID 158566010) is N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-3-hydroxyphenyl]-2-hydroxy-3-nitrobenzamide;hydrochloride.

What is the SMILES notation for N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-3-hydroxyphenyl]-2-hydroxy-3-nitrobenzamide;hydrochloride?

The canonical SMILES for N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-3-hydroxyphenyl]-2-hydroxy-3-nitrobenzamide;hydrochloride is Cl.N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(NC(=O)c4cccc([N+](=O)[O-])c4O)cc3O)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1.

What is the InChIKey of N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-3-hydroxyphenyl]-2-hydroxy-3-nitrobenzamide;hydrochloride?

The InChIKey is FCWWFNXFPKQBAE-HHUWWSNMSA-N. The full InChI is InChI=1S/C26H34N12O5.ClH/c27-13-6-14(28)10-36(9-13)25-33-24(34-26(35-25)37-11-15(29)7-16(30)12-37)32-19-5-4-17(8-21(19)39)31-23(41)18-2-1-3-20(22(18)40)38(42)43;/h1-5,8,13-16,39-40H,6-7,9-12,27-30H2,(H,31,41)(H,32,33,34,35);1H/t13-,14+,15-,16+;.

What are the key properties of N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-3-hydroxyphenyl]-2-hydroxy-3-nitrobenzamide;hydrochloride?

N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-3-hydroxyphenyl]-2-hydroxy-3-nitrobenzamide;hydrochloride has a molecular weight of 631.10 g/mol, XLogP of 0.34, 7 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-3-hydroxyphenyl]-2-hydroxy-3-nitrobenzamide;hydrochloride is sourced from PubChem (CID 158566010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).