(Z)-2-[2-[1-[1-[1-[3-[[4-[1-[5-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperidin-4-yl]oxypiperidin-1-yl]methyl]cyclobutyl]piperidin-4-yl]ethyl]pyrazol-4-yl]ethynyl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide;N-methyl-1-[4-(2-methylpyrazol-3-yl)phenyl]ethanamine

C63H85N13O5 — CID 168903159

About (Z)-2-[2-[1-[1-[1-[3-[[4-[1-[5-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperidin-4-yl]oxypiperidin-1-yl]methyl]cyclobutyl]piperidin-4-yl]ethyl]pyrazol-4-yl]ethynyl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide;N-methyl-1-[4-(2-methylpyrazol-3-yl)phenyl]ethanamine

(Z)-2-[2-[1-[1-[1-[3-[[4-[1-[5-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperidin-4-yl]oxypiperidin-1-yl]methyl]cyclobutyl]piperidin-4-yl]ethyl]pyrazol-4-yl]ethynyl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide;N-methyl-1-[4-(2-methylpyrazol-3-yl)phenyl]ethanamine (PubChem CID 168903159) has the molecular formula C63H85N13O5 and a molecular weight of 1104.46 g/mol. Its IUPAC name is (Z)-2-[2-[1-[1-[1-[3-[[4-[1-[5-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperidin-4-yl]oxypiperidin-1-yl]methyl]cyclobutyl]piperidin-4-yl]ethyl]pyrazol-4-yl]ethynyl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide;N-methyl-1-[4-(2-methylpyrazol-3-yl)phenyl]ethanamine.

Molecular Properties

• Compound Name: (Z)-2-[2-[1-[1-[1-[3-[[4-[1-[5-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperidin-4-yl]oxypiperidin-1-yl]methyl]cyclobutyl]piperidin-4-yl]ethyl]pyrazol-4-yl]ethynyl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide;N-methyl-1-[4-(2-methylpyrazol-3-yl)phenyl]ethanamine
• PubChem CID: 168903159
• Molecular Formula: C63H85N13O5
• Molecular Weight: 1104.46 g/mol
• Exact Mass: 1103.68
• IUPAC Name: (Z)-2-[2-[1-[1-[1-[3-[[4-[1-[5-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperidin-4-yl]oxypiperidin-1-yl]methyl]cyclobutyl]piperidin-4-yl]ethyl]pyrazol-4-yl]ethynyl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide;N-methyl-1-[4-(2-methylpyrazol-3-yl)phenyl]ethanamine
• SMILES: CNC(C)c1ccc(-c2ccnn2C)cc1.[H]/N=C(N)/C(C#Cc1cnn(C(C)C2CCN(C3CC(CN4CCC(OC5CCN(c6cc(C(C(=O)N7CCCC7C=O)C(C)C)on6)CC5)CC4)C3)CC2)c1)=C\C(=N\[H])c1ccccc1O
• InChI: InChI=1S/C50H68N10O5.C13H17N3/c1-33(2)48(50(63)59-18-6-7-39(59)32-61)46-28-47(55-65-46)58-23-16-42(17-24-58)64-41-14-19-56(20-15-41)30-36-25-40(26-36)57-21-12-37(13-22-57)34(3)60-31-35(29-54-60)10-11-38(49(52)53)27-44(51)43-8-4-5-9-45(43)62;1-10(14-2)11-4-6-12(7-5-11)13-8-9-15-16(13)3/h4-5,8-9,27-29,31-34,36-37,39-42,48,51,62H,6-7,12-26,30H2,1-3H3,(H3,52,53);4-10,14H,1-3H3/b38-27-,51-44-
• InChIKey: BJTMJSDBYYYXSO-BTAICJEBSA-N
• XLogP: 8.36
• TPSA: 223.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1104.46
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[2-[1-[1-[1-[3-[[4-[1-[5-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperidin-4-yl]oxypiperidin-1-yl]methyl]cyclobutyl]piperidin-4-yl]ethyl]pyrazol-4-yl]ethynyl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide;N-methyl-1-[4-(2-methylpyrazol-3-yl)phenyl]ethanamine?

The IUPAC name of (Z)-2-[2-[1-[1-[1-[3-[[4-[1-[5-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperidin-4-yl]oxypiperidin-1-yl]methyl]cyclobutyl]piperidin-4-yl]ethyl]pyrazol-4-yl]ethynyl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide;N-methyl-1-[4-(2-methylpyrazol-3-yl)phenyl]ethanamine (CID 168903159) is (Z)-2-[2-[1-[1-[1-[3-[[4-[1-[5-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperidin-4-yl]oxypiperidin-1-yl]methyl]cyclobutyl]piperidin-4-yl]ethyl]pyrazol-4-yl]ethynyl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide;N-methyl-1-[4-(2-methylpyrazol-3-yl)phenyl]ethanamine.

What is the SMILES notation for (Z)-2-[2-[1-[1-[1-[3-[[4-[1-[5-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperidin-4-yl]oxypiperidin-1-yl]methyl]cyclobutyl]piperidin-4-yl]ethyl]pyrazol-4-yl]ethynyl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide;N-methyl-1-[4-(2-methylpyrazol-3-yl)phenyl]ethanamine?

The canonical SMILES for (Z)-2-[2-[1-[1-[1-[3-[[4-[1-[5-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperidin-4-yl]oxypiperidin-1-yl]methyl]cyclobutyl]piperidin-4-yl]ethyl]pyrazol-4-yl]ethynyl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide;N-methyl-1-[4-(2-methylpyrazol-3-yl)phenyl]ethanamine is CNC(C)c1ccc(-c2ccnn2C)cc1.[H]/N=C(N)/C(C#Cc1cnn(C(C)C2CCN(C3CC(CN4CCC(OC5CCN(c6cc(C(C(=O)N7CCCC7C=O)C(C)C)on6)CC5)CC4)C3)CC2)c1)=C\C(=N\[H])c1ccccc1O.

What is the InChIKey of (Z)-2-[2-[1-[1-[1-[3-[[4-[1-[5-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperidin-4-yl]oxypiperidin-1-yl]methyl]cyclobutyl]piperidin-4-yl]ethyl]pyrazol-4-yl]ethynyl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide;N-methyl-1-[4-(2-methylpyrazol-3-yl)phenyl]ethanamine?

The InChIKey is BJTMJSDBYYYXSO-BTAICJEBSA-N. The full InChI is InChI=1S/C50H68N10O5.C13H17N3/c1-33(2)48(50(63)59-18-6-7-39(59)32-61)46-28-47(55-65-46)58-23-16-42(17-24-58)64-41-14-19-56(20-15-41)30-36-25-40(26-36)57-21-12-37(13-22-57)34(3)60-31-35(29-54-60)10-11-38(49(52)53)27-44(51)43-8-4-5-9-45(43)62;1-10(14-2)11-4-6-12(7-5-11)13-8-9-15-16(13)3/h4-5,8-9,27-29,31-34,36-37,39-42,48,51,62H,6-7,12-26,30H2,1-3H3,(H3,52,53);4-10,14H,1-3H3/b38-27-,51-44-;.

What are the key properties of (Z)-2-[2-[1-[1-[1-[3-[[4-[1-[5-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperidin-4-yl]oxypiperidin-1-yl]methyl]cyclobutyl]piperidin-4-yl]ethyl]pyrazol-4-yl]ethynyl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide;N-methyl-1-[4-(2-methylpyrazol-3-yl)phenyl]ethanamine?

(Z)-2-[2-[1-[1-[1-[3-[[4-[1-[5-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperidin-4-yl]oxypiperidin-1-yl]methyl]cyclobutyl]piperidin-4-yl]ethyl]pyrazol-4-yl]ethynyl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide;N-methyl-1-[4-(2-methylpyrazol-3-yl)phenyl]ethanamine has a molecular weight of 1104.46 g/mol, XLogP of 8.36, 18 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-[2-[1-[1-[1-[3-[[4-[1-[5-[1-(2-formylpyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperidin-4-yl]oxypiperidin-1-yl]methyl]cyclobutyl]piperidin-4-yl]ethyl]pyrazol-4-yl]ethynyl]-4-(2-hydroxyphenyl)-4-iminobut-2-enimidamide;N-methyl-1-[4-(2-methylpyrazol-3-yl)phenyl]ethanamine is sourced from PubChem (CID 168903159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).