(E)-1-[3-[2-[3-[(1R,6R,7R)-1-amino-7-(1H-pyrrole-3-carbonyl)-1,2,3,4,6,7,8,9-octahydrobenzo[g]isoquinolin-6-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one

C42H49N3O5 — CID 162791798

About (E)-1-[3-[2-[3-[(1R,6R,7R)-1-amino-7-(1H-pyrrole-3-carbonyl)-1,2,3,4,6,7,8,9-octahydrobenzo[g]isoquinolin-6-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one

(E)-1-[3-[2-[3-[(1R,6R,7R)-1-amino-7-(1H-pyrrole-3-carbonyl)-1,2,3,4,6,7,8,9-octahydrobenzo[g]isoquinolin-6-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one (PubChem CID 162791798) has the molecular formula C42H49N3O5 and a molecular weight of 675.87 g/mol. Its IUPAC name is (E)-1-[3-[2-[3-[(1R,6R,7R)-1-amino-7-(1H-pyrrole-3-carbonyl)-1,2,3,4,6,7,8,9-octahydrobenzo[g]isoquinolin-6-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one.

Molecular Properties

• Compound Name: (E)-1-[3-[2-[3-[(1R,6R,7R)-1-amino-7-(1H-pyrrole-3-carbonyl)-1,2,3,4,6,7,8,9-octahydrobenzo[g]isoquinolin-6-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one
• PubChem CID: 162791798
• Molecular Formula: C42H49N3O5
• Molecular Weight: 675.87 g/mol
• Exact Mass: 675.37
• IUPAC Name: (E)-1-[3-[2-[3-[(1R,6R,7R)-1-amino-7-(1H-pyrrole-3-carbonyl)-1,2,3,4,6,7,8,9-octahydrobenzo[g]isoquinolin-6-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one
• SMILES: CCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H]3c4cc5c(cc4CC[C@H]3C(=O)c3cc[nH]c3)[C@H](N)NCC5)c2)c1
• InChI: InChI=1S/C42H49N3O5/c1-2-3-4-5-6-7-32(46)12-8-27-10-15-38(48)39(23-27)50-21-18-28-9-14-37(47)36(22-28)40-33(41(49)31-16-19-44-26-31)13-11-29-25-35-30(24-34(29)40)17-20-45-42(35)43/h6-7,9-10,14-16,19,22-26,33,40,42,44-45,47-48H,2-5,8,11-13,17-18,20-21,43H2,1H3/b7-6+/t33-,40-,42-/m1/s1
• InChIKey: FCVRFWKCSYHSIH-VZEASQTRSA-N
• XLogP: 7.37
• TPSA: 137.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.87
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[2-[3-[(1R,6R,7R)-1-amino-7-(1H-pyrrole-3-carbonyl)-1,2,3,4,6,7,8,9-octahydrobenzo[g]isoquinolin-6-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one?

The IUPAC name of (E)-1-[3-[2-[3-[(1R,6R,7R)-1-amino-7-(1H-pyrrole-3-carbonyl)-1,2,3,4,6,7,8,9-octahydrobenzo[g]isoquinolin-6-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one (CID 162791798) is (E)-1-[3-[2-[3-[(1R,6R,7R)-1-amino-7-(1H-pyrrole-3-carbonyl)-1,2,3,4,6,7,8,9-octahydrobenzo[g]isoquinolin-6-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one.

What is the SMILES notation for (E)-1-[3-[2-[3-[(1R,6R,7R)-1-amino-7-(1H-pyrrole-3-carbonyl)-1,2,3,4,6,7,8,9-octahydrobenzo[g]isoquinolin-6-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one?

The canonical SMILES for (E)-1-[3-[2-[3-[(1R,6R,7R)-1-amino-7-(1H-pyrrole-3-carbonyl)-1,2,3,4,6,7,8,9-octahydrobenzo[g]isoquinolin-6-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one is CCCCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H]3c4cc5c(cc4CC[C@H]3C(=O)c3cc[nH]c3)[C@H](N)NCC5)c2)c1.

What is the InChIKey of (E)-1-[3-[2-[3-[(1R,6R,7R)-1-amino-7-(1H-pyrrole-3-carbonyl)-1,2,3,4,6,7,8,9-octahydrobenzo[g]isoquinolin-6-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one?

The InChIKey is FCVRFWKCSYHSIH-VZEASQTRSA-N. The full InChI is InChI=1S/C42H49N3O5/c1-2-3-4-5-6-7-32(46)12-8-27-10-15-38(48)39(23-27)50-21-18-28-9-14-37(47)36(22-28)40-33(41(49)31-16-19-44-26-31)13-11-29-25-35-30(24-34(29)40)17-20-45-42(35)43/h6-7,9-10,14-16,19,22-26,33,40,42,44-45,47-48H,2-5,8,11-13,17-18,20-21,43H2,1H3/b7-6+/t33-,40-,42-/m1/s1.

What are the key properties of (E)-1-[3-[2-[3-[(1R,6R,7R)-1-amino-7-(1H-pyrrole-3-carbonyl)-1,2,3,4,6,7,8,9-octahydrobenzo[g]isoquinolin-6-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one?

(E)-1-[3-[2-[3-[(1R,6R,7R)-1-amino-7-(1H-pyrrole-3-carbonyl)-1,2,3,4,6,7,8,9-octahydrobenzo[g]isoquinolin-6-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one has a molecular weight of 675.87 g/mol, XLogP of 7.37, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[3-[2-[3-[(1R,6R,7R)-1-amino-7-(1H-pyrrole-3-carbonyl)-1,2,3,4,6,7,8,9-octahydrobenzo[g]isoquinolin-6-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one is sourced from PubChem (CID 162791798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).