1-[3-[1-amino-6-(hydroxymethyl)-6-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-4,14-dihydroxytetradecane-3,5-dione

C₃₆H₄₉N₃O₇ — CID 163176951

About 1-[3-[1-amino-6-(hydroxymethyl)-6-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-4,14-dihydroxytetradecane-3,5-dione

1-[3-[1-amino-6-(hydroxymethyl)-6-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-4,14-dihydroxytetradecane-3,5-dione (PubChem CID 163176951) has the molecular formula C₃₆H₄₉N₃O₇ and a molecular weight of 635.80 g/mol. Its IUPAC name is 1-[3-[1-amino-6-(hydroxymethyl)-6-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-4,14-dihydroxytetradecane-3,5-dione.

Molecular Properties

• Compound Name: 1-[3-[1-amino-6-(hydroxymethyl)-6-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-4,14-dihydroxytetradecane-3,5-dione
• PubChem CID: 163176951
• Molecular Formula: C₃₆H₄₉N₃O₇
• Molecular Weight: 635.80 g/mol
• Exact Mass: 635.36
• IUPAC Name: 1-[3-[1-amino-6-(hydroxymethyl)-6-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-4,14-dihydroxytetradecane-3,5-dione
• SMILES: COc1cc(CCC(=O)C(O)C(=O)CCCCCCCCCO)cc(C2C3=CCNC(N)=C3C=CC2(CO)Cc2ccc[nH]2)c1O
• InChI: InChI=1S/C36H49N3O7/c1-46-31-21-24(12-13-30(43)34(45)29(42)11-7-5-3-2-4-6-8-19-40)20-28(33(31)44)32-26-15-18-39-35(37)27(26)14-16-36(32,23-41)22-25-10-9-17-38-25/h9-10,14-17,20-21,32,34,38-41,44-45H,2-8,11-13,18-19,22-23,37H2,1H3
• InChIKey: XQOCSSHHOSCAJJ-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 178.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.80
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-amino-6-(hydroxymethyl)-6-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-4,14-dihydroxytetradecane-3,5-dione?

The IUPAC name of 1-[3-[1-amino-6-(hydroxymethyl)-6-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-4,14-dihydroxytetradecane-3,5-dione (CID 163176951) is 1-[3-[1-amino-6-(hydroxymethyl)-6-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-4,14-dihydroxytetradecane-3,5-dione.

What is the SMILES notation for 1-[3-[1-amino-6-(hydroxymethyl)-6-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-4,14-dihydroxytetradecane-3,5-dione?

The canonical SMILES for 1-[3-[1-amino-6-(hydroxymethyl)-6-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-4,14-dihydroxytetradecane-3,5-dione is COc1cc(CCC(=O)C(O)C(=O)CCCCCCCCCO)cc(C2C3=CCNC(N)=C3C=CC2(CO)Cc2ccc[nH]2)c1O.

What is the InChIKey of 1-[3-[1-amino-6-(hydroxymethyl)-6-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-4,14-dihydroxytetradecane-3,5-dione?

The InChIKey is XQOCSSHHOSCAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H49N3O7/c1-46-31-21-24(12-13-30(43)34(45)29(42)11-7-5-3-2-4-6-8-19-40)20-28(33(31)44)32-26-15-18-39-35(37)27(26)14-16-36(32,23-41)22-25-10-9-17-38-25/h9-10,14-17,20-21,32,34,38-41,44-45H,2-8,11-13,18-19,22-23,37H2,1H3.

What are the key properties of 1-[3-[1-amino-6-(hydroxymethyl)-6-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-4,14-dihydroxytetradecane-3,5-dione?

1-[3-[1-amino-6-(hydroxymethyl)-6-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-4,14-dihydroxytetradecane-3,5-dione has a molecular weight of 635.80 g/mol, XLogP of 3.85, 19 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[1-amino-6-(hydroxymethyl)-6-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-4,14-dihydroxytetradecane-3,5-dione is sourced from PubChem (CID 163176951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163176951 — identifiers, structure, computed properties (public domain)

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