1-[3-[2-[3-[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 162791796

IUPAC1-[3-[2-[3-[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
SMILESCCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c(C3c4cc5c(cc4CCC3C(=O)c3cc[nH]c3)C(N)NCC5)c2)c1
InChIInChI=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
InChIKeyFCVRFWKCSYHSIH-UHFFFAOYSA-N
MW675.87 g/mol
LogP7.37
Rot. Bonds15

About 1-[3-[2-[3-[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

1-[3-[2-[3-[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 162791796) has the molecular formula C42H49N3O5 and a molecular weight of 675.87 g/mol. Its IUPAC name is 1-[3-[2-[3-[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 Name1-[3-[2-[3-[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 CID162791796
Molecular FormulaC42H49N3O5
Molecular Weight675.87 g/mol
Exact Mass675.37
IUPAC Name1-[3-[2-[3-[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
SMILESCCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c(C3c4cc5c(cc4CCC3C(=O)c3cc[nH]c3)C(N)NCC5)c2)c1
InChIInChI=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
InChIKeyFCVRFWKCSYHSIH-UHFFFAOYSA-N
XLogP7.37
TPSA137.67 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.87
LogP ≤ 57.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-[3-[2-[3-[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[3-[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 1-[3-[2-[3-[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 162791796) is 1-[3-[2-[3-[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 1-[3-[2-[3-[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 1-[3-[2-[3-[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 CCCCCC=CC(=O)CCc1ccc(O)c(OCCc2ccc(O)c(C3c4cc5c(cc4CCC3C(=O)c3cc[nH]c3)C(N)NCC5)c2)c1.
What is the InChIKey of 1-[3-[2-[3-[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-UHFFFAOYSA-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.
What are the key properties of 1-[3-[2-[3-[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?
1-[3-[2-[3-[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 1-[3-[2-[3-[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 162791796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).