1-[3-[1-amino-6-(hydroxymethyl)-6-(1H-pyrrol-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-4-hydroxy-9-(hydroxymethyl)dodecane-3,5-dione

C35H45N3O7 — CID 163067114

About 1-[3-[1-amino-6-(hydroxymethyl)-6-(1H-pyrrol-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-4-hydroxy-9-(hydroxymethyl)dodecane-3,5-dione

1-[3-[1-amino-6-(hydroxymethyl)-6-(1H-pyrrol-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-4-hydroxy-9-(hydroxymethyl)dodecane-3,5-dione (PubChem CID 163067114) has the molecular formula C35H45N3O7 and a molecular weight of 619.76 g/mol. Its IUPAC name is 1-[3-[1-amino-6-(hydroxymethyl)-6-(1H-pyrrol-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-4-hydroxy-9-(hydroxymethyl)dodecane-3,5-dione.

Molecular Properties

• Compound Name: 1-[3-[1-amino-6-(hydroxymethyl)-6-(1H-pyrrol-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-4-hydroxy-9-(hydroxymethyl)dodecane-3,5-dione
• PubChem CID: 163067114
• Molecular Formula: C35H45N3O7
• Molecular Weight: 619.76 g/mol
• Exact Mass: 619.33
• IUPAC Name: 1-[3-[1-amino-6-(hydroxymethyl)-6-(1H-pyrrol-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-4-hydroxy-9-(hydroxymethyl)dodecane-3,5-dione
• SMILES: CCCC(CO)CCCC(=O)C(O)C(=O)CCc1cc(OC)c(O)c(C2c3ccnc(N)c3C=CC2(CO)Cc2ccc[nH]2)c1
• InChI: InChI=1S/C35H45N3O7/c1-3-6-22(20-39)7-4-9-28(41)33(44)29(42)11-10-23-17-27(32(43)30(18-23)45-2)31-25-13-16-38-34(36)26(25)12-14-35(31,21-40)19-24-8-5-15-37-24/h5,8,12-18,22,31,33,37,39-40,43-44H,3-4,6-7,9-11,19-21H2,1-2H3,(H2,36,38)
• InChIKey: KFTALXCPIFNQQN-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 178.99 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.76
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-4-hydroxy-9-(hydroxymethyl)dodecane-3,5-dione?

The IUPAC name of 1-[3-[1-amino-6-(hydroxymethyl)-6-(1H-pyrrol-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-4-hydroxy-9-(hydroxymethyl)dodecane-3,5-dione (CID 163067114) is 1-[3-[1-amino-6-(hydroxymethyl)-6-(1H-pyrrol-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-4-hydroxy-9-(hydroxymethyl)dodecane-3,5-dione.

What is the SMILES notation for 1-[3-[1-amino-6-(hydroxymethyl)-6-(1H-pyrrol-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-4-hydroxy-9-(hydroxymethyl)dodecane-3,5-dione?

The canonical SMILES for 1-[3-[1-amino-6-(hydroxymethyl)-6-(1H-pyrrol-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-4-hydroxy-9-(hydroxymethyl)dodecane-3,5-dione is CCCC(CO)CCCC(=O)C(O)C(=O)CCc1cc(OC)c(O)c(C2c3ccnc(N)c3C=CC2(CO)Cc2ccc[nH]2)c1.

What is the InChIKey of 1-[3-[1-amino-6-(hydroxymethyl)-6-(1H-pyrrol-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-4-hydroxy-9-(hydroxymethyl)dodecane-3,5-dione?

The InChIKey is KFTALXCPIFNQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O7/c1-3-6-22(20-39)7-4-9-28(41)33(44)29(42)11-10-23-17-27(32(43)30(18-23)45-2)31-25-13-16-38-34(36)26(25)12-14-35(31,21-40)19-24-8-5-15-37-24/h5,8,12-18,22,31,33,37,39-40,43-44H,3-4,6-7,9-11,19-21H2,1-2H3,(H2,36,38).

What are the key properties of 1-[3-[1-amino-6-(hydroxymethyl)-6-(1H-pyrrol-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-4-hydroxy-9-(hydroxymethyl)dodecane-3,5-dione?

1-[3-[1-amino-6-(hydroxymethyl)-6-(1H-pyrrol-2-ylmethyl)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-4-hydroxy-9-(hydroxymethyl)dodecane-3,5-dione has a molecular weight of 619.76 g/mol, XLogP of 4.10, 17 rotatable bonds, 6 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)-5H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-4-hydroxy-9-(hydroxymethyl)dodecane-3,5-dione is sourced from PubChem (CID 163067114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).