1-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-methyl-1H-pyrrol-2-yl]-2-(hydroxymethyl)-6-methylpiperidin-1-yl]prop-2-en-1-one;methanol

C24H34N4O4 — CID 177024002

About 1-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-methyl-1H-pyrrol-2-yl]-2-(hydroxymethyl)-6-methylpiperidin-1-yl]prop-2-en-1-one;methanol

1-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-methyl-1H-pyrrol-2-yl]-2-(hydroxymethyl)-6-methylpiperidin-1-yl]prop-2-en-1-one;methanol (PubChem CID 177024002) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is 1-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-methyl-1H-pyrrol-2-yl]-2-(hydroxymethyl)-6-methylpiperidin-1-yl]prop-2-en-1-one;methanol.

Molecular Properties

• Compound Name: 1-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-methyl-1H-pyrrol-2-yl]-2-(hydroxymethyl)-6-methylpiperidin-1-yl]prop-2-en-1-one;methanol
• PubChem CID: 177024002
• Molecular Formula: C24H34N4O4
• Molecular Weight: 442.56 g/mol
• Exact Mass: 442.26
• IUPAC Name: 1-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-methyl-1H-pyrrol-2-yl]-2-(hydroxymethyl)-6-methylpiperidin-1-yl]prop-2-en-1-one;methanol
• SMILES: C=CC(=O)N1C(C)CC(c2[nH]c(N)c(/C=C(\N)c3ccccc3O)c2C)CC1CO.CO
• InChI: InChI=1S/C23H30N4O3.CH4O/c1-4-21(30)27-13(2)9-15(10-16(27)12-28)22-14(3)18(23(25)26-22)11-19(24)17-7-5-6-8-20(17)29;1-2/h4-8,11,13,15-16,26,28-29H,1,9-10,12,24-25H2,2-3H3;2H,1H3/b19-11-
• InChIKey: YQYGVLNDJNVKKQ-XHFAFUTOSA-N
• XLogP: 2.32
• TPSA: 148.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.56
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-methyl-1H-pyrrol-2-yl]-2-(hydroxymethyl)-6-methylpiperidin-1-yl]prop-2-en-1-one;methanol?

The IUPAC name of 1-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-methyl-1H-pyrrol-2-yl]-2-(hydroxymethyl)-6-methylpiperidin-1-yl]prop-2-en-1-one;methanol (CID 177024002) is 1-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-methyl-1H-pyrrol-2-yl]-2-(hydroxymethyl)-6-methylpiperidin-1-yl]prop-2-en-1-one;methanol.

What is the SMILES notation for 1-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-methyl-1H-pyrrol-2-yl]-2-(hydroxymethyl)-6-methylpiperidin-1-yl]prop-2-en-1-one;methanol?

The canonical SMILES for 1-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-methyl-1H-pyrrol-2-yl]-2-(hydroxymethyl)-6-methylpiperidin-1-yl]prop-2-en-1-one;methanol is C=CC(=O)N1C(C)CC(c2[nH]c(N)c(/C=C(\N)c3ccccc3O)c2C)CC1CO.CO.

What is the InChIKey of 1-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-methyl-1H-pyrrol-2-yl]-2-(hydroxymethyl)-6-methylpiperidin-1-yl]prop-2-en-1-one;methanol?

The InChIKey is YQYGVLNDJNVKKQ-XHFAFUTOSA-N. The full InChI is InChI=1S/C23H30N4O3.CH4O/c1-4-21(30)27-13(2)9-15(10-16(27)12-28)22-14(3)18(23(25)26-22)11-19(24)17-7-5-6-8-20(17)29;1-2/h4-8,11,13,15-16,26,28-29H,1,9-10,12,24-25H2,2-3H3;2H,1H3/b19-11-;.

What are the key properties of 1-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-methyl-1H-pyrrol-2-yl]-2-(hydroxymethyl)-6-methylpiperidin-1-yl]prop-2-en-1-one;methanol?

1-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-methyl-1H-pyrrol-2-yl]-2-(hydroxymethyl)-6-methylpiperidin-1-yl]prop-2-en-1-one;methanol has a molecular weight of 442.56 g/mol, XLogP of 2.32, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-amino-4-[(Z)-2-amino-2-(2-hydroxyphenyl)ethenyl]-3-methyl-1H-pyrrol-2-yl]-2-(hydroxymethyl)-6-methylpiperidin-1-yl]prop-2-en-1-one;methanol is sourced from PubChem (CID 177024002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).