2-ethyl-3-hydroxycyclopropan-1-one;trans-methyl (1S,3S)-3-[[6-[5-(diaminomethylideneamino)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate

C23H33N7O5 — CID 175057348

About 2-ethyl-3-hydroxycyclopropan-1-one;trans-methyl (1S,3S)-3-[[6-[5-(diaminomethylideneamino)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate

2-ethyl-3-hydroxycyclopropan-1-one;trans-methyl (1S,3S)-3-[[6-[5-(diaminomethylideneamino)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate (PubChem CID 175057348) has the molecular formula C23H33N7O5 and a molecular weight of 487.56 g/mol. Its IUPAC name is 2-ethyl-3-hydroxycyclopropan-1-one;trans-methyl (1S,3S)-3-[[6-[5-(diaminomethylideneamino)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: 2-ethyl-3-hydroxycyclopropan-1-one;trans-methyl (1S,3S)-3-[[6-[5-(diaminomethylideneamino)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
• PubChem CID: 175057348
• Molecular Formula: C23H33N7O5
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.25
• IUPAC Name: 2-ethyl-3-hydroxycyclopropan-1-one;trans-methyl (1S,3S)-3-[[6-[5-(diaminomethylideneamino)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
• SMILES: CCC1C(=O)C1O.COC(=O)[C@H]1CCC[C@H](Oc2ccc(-c3nnn(C)c3N=C(N)N)nc2C)C1
• InChI: InChI=1S/C18H25N7O3.C5H8O2/c1-10-14(28-12-6-4-5-11(9-12)17(26)27-3)8-7-13(21-10)15-16(22-18(19)20)25(2)24-23-15;1-2-3-4(6)5(3)7/h7-8,11-12H,4-6,9H2,1-3H3,(H4,19,20,22);3-4,6H,2H2,1H3/t11-,12-;/m0./s1
• InChIKey: WWUWDEHXRNGNPE-FXMYHANSSA-N
• XLogP: 1.16
• TPSA: 180.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-hydroxycyclopropan-1-one;trans-methyl (1S,3S)-3-[[6-[5-(diaminomethylideneamino)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate?

The IUPAC name of 2-ethyl-3-hydroxycyclopropan-1-one;trans-methyl (1S,3S)-3-[[6-[5-(diaminomethylideneamino)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate (CID 175057348) is 2-ethyl-3-hydroxycyclopropan-1-one;trans-methyl (1S,3S)-3-[[6-[5-(diaminomethylideneamino)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate.

What is the SMILES notation for 2-ethyl-3-hydroxycyclopropan-1-one;trans-methyl (1S,3S)-3-[[6-[5-(diaminomethylideneamino)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate?

The canonical SMILES for 2-ethyl-3-hydroxycyclopropan-1-one;trans-methyl (1S,3S)-3-[[6-[5-(diaminomethylideneamino)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate is CCC1C(=O)C1O.COC(=O)[C@H]1CCC[C@H](Oc2ccc(-c3nnn(C)c3N=C(N)N)nc2C)C1.

What is the InChIKey of 2-ethyl-3-hydroxycyclopropan-1-one;trans-methyl (1S,3S)-3-[[6-[5-(diaminomethylideneamino)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate?

The InChIKey is WWUWDEHXRNGNPE-FXMYHANSSA-N. The full InChI is InChI=1S/C18H25N7O3.C5H8O2/c1-10-14(28-12-6-4-5-11(9-12)17(26)27-3)8-7-13(21-10)15-16(22-18(19)20)25(2)24-23-15;1-2-3-4(6)5(3)7/h7-8,11-12H,4-6,9H2,1-3H3,(H4,19,20,22);3-4,6H,2H2,1H3/t11-,12-;/m0./s1.

What are the key properties of 2-ethyl-3-hydroxycyclopropan-1-one;trans-methyl (1S,3S)-3-[[6-[5-(diaminomethylideneamino)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate?

2-ethyl-3-hydroxycyclopropan-1-one;trans-methyl (1S,3S)-3-[[6-[5-(diaminomethylideneamino)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate has a molecular weight of 487.56 g/mol, XLogP of 1.16, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-3-hydroxycyclopropan-1-one;trans-methyl (1S,3S)-3-[[6-[5-(diaminomethylideneamino)-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 175057348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).