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

C34H45N3O6 — CID 163151543

About 1-[3-[1-amino-6-(hydroxymethyl)-6-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-4-hydroxydodecane-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-hydroxydodecane-3,5-dione (PubChem CID 163151543) has the molecular formula C34H45N3O6 and a molecular weight of 591.75 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-hydroxydodecane-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-hydroxydodecane-3,5-dione
• PubChem CID: 163151543
• Molecular Formula: C34H45N3O6
• Molecular Weight: 591.75 g/mol
• Exact Mass: 591.33
• 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-hydroxydodecane-3,5-dione
• SMILES: CCCCCCCC(=O)C(O)C(=O)CCc1cc(OC)c(O)c(C2C3=CCNC(N)=C3C=CC2(CO)Cc2ccc[nH]2)c1
• InChI: InChI=1S/C34H45N3O6/c1-3-4-5-6-7-10-27(39)32(42)28(40)12-11-22-18-26(31(41)29(19-22)43-2)30-24-14-17-37-33(35)25(24)13-15-34(30,21-38)20-23-9-8-16-36-23/h8-9,13-16,18-19,30,32,36-38,41-42H,3-7,10-12,17,20-21,35H2,1-2H3
• InChIKey: NNAJQVNDYYDMNR-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 157.90 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.75
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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-hydroxydodecane-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-hydroxydodecane-3,5-dione (CID 163151543) is 1-[3-[1-amino-6-(hydroxymethyl)-6-(1H-pyrrol-2-ylmethyl)-3,5-dihydro-2H-isoquinolin-5-yl]-4-hydroxy-5-methoxyphenyl]-4-hydroxydodecane-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-hydroxydodecane-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-hydroxydodecane-3,5-dione is CCCCCCCC(=O)C(O)C(=O)CCc1cc(OC)c(O)c(C2C3=CCNC(N)=C3C=CC2(CO)Cc2ccc[nH]2)c1.

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-hydroxydodecane-3,5-dione?

The InChIKey is NNAJQVNDYYDMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O6/c1-3-4-5-6-7-10-27(39)32(42)28(40)12-11-22-18-26(31(41)29(19-22)43-2)30-24-14-17-37-33(35)25(24)13-15-34(30,21-38)20-23-9-8-16-36-23/h8-9,13-16,18-19,30,32,36-38,41-42H,3-7,10-12,17,20-21,35H2,1-2H3.

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-hydroxydodecane-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-hydroxydodecane-3,5-dione has a molecular weight of 591.75 g/mol, XLogP of 4.10, 16 rotatable bonds, 6 hydrogen bond donors, and 8 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-hydroxydodecane-3,5-dione is sourced from PubChem (CID 163151543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).