1-(3,4-dihydroxy-5-nitrophenyl)-3-(4-methylpiperidin-1-yl)propan-1-one;1-(3,4-dihydroxy-5-nitrophenyl)-3-(1,3-thiazolidin-3-yl)propan-1-one;dihydrochloride

C27H36Cl2N4O10S — CID 173252703

About 1-(3,4-dihydroxy-5-nitrophenyl)-3-(4-methylpiperidin-1-yl)propan-1-one;1-(3,4-dihydroxy-5-nitrophenyl)-3-(1,3-thiazolidin-3-yl)propan-1-one;dihydrochloride

1-(3,4-dihydroxy-5-nitrophenyl)-3-(4-methylpiperidin-1-yl)propan-1-one;1-(3,4-dihydroxy-5-nitrophenyl)-3-(1,3-thiazolidin-3-yl)propan-1-one;dihydrochloride (PubChem CID 173252703) has the molecular formula C27H36Cl2N4O10S and a molecular weight of 679.58 g/mol. Its IUPAC name is 1-(3,4-dihydroxy-5-nitrophenyl)-3-(4-methylpiperidin-1-yl)propan-1-one;1-(3,4-dihydroxy-5-nitrophenyl)-3-(1,3-thiazolidin-3-yl)propan-1-one;dihydrochloride.

Molecular Properties

• Compound Name: 1-(3,4-dihydroxy-5-nitrophenyl)-3-(4-methylpiperidin-1-yl)propan-1-one;1-(3,4-dihydroxy-5-nitrophenyl)-3-(1,3-thiazolidin-3-yl)propan-1-one;dihydrochloride
• PubChem CID: 173252703
• Molecular Formula: C27H36Cl2N4O10S
• Molecular Weight: 679.58 g/mol
• Exact Mass: 678.15
• IUPAC Name: 1-(3,4-dihydroxy-5-nitrophenyl)-3-(4-methylpiperidin-1-yl)propan-1-one;1-(3,4-dihydroxy-5-nitrophenyl)-3-(1,3-thiazolidin-3-yl)propan-1-one;dihydrochloride
• SMILES: CC1CCN(CCC(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)CC1.Cl.Cl.O=C(CCN1CCSC1)c1cc(O)c(O)c([N+](=O)[O-])c1
• InChI: InChI=1S/C15H20N2O5.C12H14N2O5S.2ClH/c1-10-2-5-16(6-3-10)7-4-13(18)11-8-12(17(21)22)15(20)14(19)9-11;15-10(1-2-13-3-4-20-7-13)8-5-9(14(18)19)12(17)11(16)6-8;;/h8-10,19-20H,2-7H2,1H3;5-6,16-17H,1-4,7H2;2*1H
• InChIKey: YDHGRASEUNZBJY-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 207.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.58
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'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 1-(3,4-dihydroxy-5-nitrophenyl)-3-(4-methylpiperidin-1-yl)propan-1-one;1-(3,4-dihydroxy-5-nitrophenyl)-3-(1,3-thiazolidin-3-yl)propan-1-one;dihydrochloride?

The IUPAC name of 1-(3,4-dihydroxy-5-nitrophenyl)-3-(4-methylpiperidin-1-yl)propan-1-one;1-(3,4-dihydroxy-5-nitrophenyl)-3-(1,3-thiazolidin-3-yl)propan-1-one;dihydrochloride (CID 173252703) is 1-(3,4-dihydroxy-5-nitrophenyl)-3-(4-methylpiperidin-1-yl)propan-1-one;1-(3,4-dihydroxy-5-nitrophenyl)-3-(1,3-thiazolidin-3-yl)propan-1-one;dihydrochloride.

What is the SMILES notation for 1-(3,4-dihydroxy-5-nitrophenyl)-3-(4-methylpiperidin-1-yl)propan-1-one;1-(3,4-dihydroxy-5-nitrophenyl)-3-(1,3-thiazolidin-3-yl)propan-1-one;dihydrochloride?

The canonical SMILES for 1-(3,4-dihydroxy-5-nitrophenyl)-3-(4-methylpiperidin-1-yl)propan-1-one;1-(3,4-dihydroxy-5-nitrophenyl)-3-(1,3-thiazolidin-3-yl)propan-1-one;dihydrochloride is CC1CCN(CCC(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)CC1.Cl.Cl.O=C(CCN1CCSC1)c1cc(O)c(O)c([N+](=O)[O-])c1.

What is the InChIKey of 1-(3,4-dihydroxy-5-nitrophenyl)-3-(4-methylpiperidin-1-yl)propan-1-one;1-(3,4-dihydroxy-5-nitrophenyl)-3-(1,3-thiazolidin-3-yl)propan-1-one;dihydrochloride?

The InChIKey is YDHGRASEUNZBJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5.C12H14N2O5S.2ClH/c1-10-2-5-16(6-3-10)7-4-13(18)11-8-12(17(21)22)15(20)14(19)9-11;15-10(1-2-13-3-4-20-7-13)8-5-9(14(18)19)12(17)11(16)6-8;;/h8-10,19-20H,2-7H2,1H3;5-6,16-17H,1-4,7H2;2*1H.

What are the key properties of 1-(3,4-dihydroxy-5-nitrophenyl)-3-(4-methylpiperidin-1-yl)propan-1-one;1-(3,4-dihydroxy-5-nitrophenyl)-3-(1,3-thiazolidin-3-yl)propan-1-one;dihydrochloride?

1-(3,4-dihydroxy-5-nitrophenyl)-3-(4-methylpiperidin-1-yl)propan-1-one;1-(3,4-dihydroxy-5-nitrophenyl)-3-(1,3-thiazolidin-3-yl)propan-1-one;dihydrochloride has a molecular weight of 679.58 g/mol, XLogP of 4.74, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,4-dihydroxy-5-nitrophenyl)-3-(4-methylpiperidin-1-yl)propan-1-one;1-(3,4-dihydroxy-5-nitrophenyl)-3-(1,3-thiazolidin-3-yl)propan-1-one;dihydrochloride is sourced from PubChem (CID 173252703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).