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

C34H42N3O5- — CID 162794592

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

1-[3-[1-amino-6-(hydroxymethyl)-6-(pyrrol-1-id-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]dodecane-3,5-dione (PubChem CID 162794592) has the molecular formula C34H42N3O5- and a molecular weight of 572.73 g/mol. Its IUPAC name is 1-[3-[1-amino-6-(hydroxymethyl)-6-(pyrrol-1-id-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]dodecane-3,5-dione.

Molecular Properties

• Compound Name: 1-[3-[1-amino-6-(hydroxymethyl)-6-(pyrrol-1-id-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]dodecane-3,5-dione
• PubChem CID: 162794592
• Molecular Formula: C34H42N3O5-
• Molecular Weight: 572.73 g/mol
• Exact Mass: 572.31
• IUPAC Name: 1-[3-[1-amino-6-(hydroxymethyl)-6-(pyrrol-1-id-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]dodecane-3,5-dione
• SMILES: CCCCCCCC(=O)CC(=O)CCc1cc(OC)c(O)c(C2c3ccnc(N)c3C=CC2(CO)Cc2ccc[n-]2)c1
• InChI: InChI=1S/C34H42N3O5/c1-3-4-5-6-7-10-25(39)20-26(40)12-11-23-18-29(32(41)30(19-23)42-2)31-27-14-17-37-33(35)28(27)13-15-34(31,22-38)21-24-9-8-16-36-24/h8-9,13-19,31,38,41H,3-7,10-12,20-22H2,1-2H3,(H2,35,37)/q-1
• InChIKey: QVPDBSVUTWHWLI-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 136.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.73
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-(pyrrol-1-id-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]dodecane-3,5-dione?

The IUPAC name of 1-[3-[1-amino-6-(hydroxymethyl)-6-(pyrrol-1-id-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]dodecane-3,5-dione (CID 162794592) is 1-[3-[1-amino-6-(hydroxymethyl)-6-(pyrrol-1-id-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]dodecane-3,5-dione.

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

The canonical SMILES for 1-[3-[1-amino-6-(hydroxymethyl)-6-(pyrrol-1-id-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]dodecane-3,5-dione is CCCCCCCC(=O)CC(=O)CCc1cc(OC)c(O)c(C2c3ccnc(N)c3C=CC2(CO)Cc2ccc[n-]2)c1.

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

The InChIKey is QVPDBSVUTWHWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N3O5/c1-3-4-5-6-7-10-25(39)20-26(40)12-11-23-18-29(32(41)30(19-23)42-2)31-27-14-17-37-33(35)28(27)13-15-34(31,22-38)21-24-9-8-16-36-24/h8-9,13-19,31,38,41H,3-7,10-12,20-22H2,1-2H3,(H2,35,37)/q-1.

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

1-[3-[1-amino-6-(hydroxymethyl)-6-(pyrrol-1-id-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]dodecane-3,5-dione has a molecular weight of 572.73 g/mol, XLogP of 5.54, 16 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[1-amino-6-(hydroxymethyl)-6-(pyrrol-1-id-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]dodecane-3,5-dione is sourced from PubChem (CID 162794592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).