4-hydroxy-7-[4-[[1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinolin-5-yl]methyl]phenyl]hept-3-en-2-one

C52H52N2O2 — CID 140678913

IUPAC4-hydroxy-7-[4-[[1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinolin-5-yl]methyl]phenyl]hept-3-en-2-one
SMILESCC(=O)C=C(O)CCCc1ccc(Cc2cccc3c(-c4cccc(CCCCCCCCc5cccc(-c6nccc7ccccc67)c5)c4)nccc23)cc1
InChIInChI=1S/C52H52N2O2/c1-38(55)34-47(56)23-12-16-39-26-28-42(29-27-39)35-44-20-13-25-50-48(44)31-33-54-52(50)46-22-11-18-41(37-46)15-7-5-3-2-4-6-14-40-17-10-21-45(36-40)51-49-24-9-8-19-43(49)30-32-53-51/h8-11,13,17-22,24-34,36-37,56H,2-7,12,14-16,23,35H2,1H3
InChIKeyAPBLJWVVSHJQKG-UHFFFAOYSA-N
MW737.00 g/mol
LogP13.19
Rot. Bonds18

About 4-hydroxy-7-[4-[[1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinolin-5-yl]methyl]phenyl]hept-3-en-2-one

4-hydroxy-7-[4-[[1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinolin-5-yl]methyl]phenyl]hept-3-en-2-one (PubChem CID 140678913) has the molecular formula C52H52N2O2 and a molecular weight of 737.00 g/mol. Its IUPAC name is 4-hydroxy-7-[4-[[1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinolin-5-yl]methyl]phenyl]hept-3-en-2-one.

Molecular Properties

Compound Name4-hydroxy-7-[4-[[1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinolin-5-yl]methyl]phenyl]hept-3-en-2-one
PubChem CID140678913
Molecular FormulaC52H52N2O2
Molecular Weight737.00 g/mol
Exact Mass736.40
IUPAC Name4-hydroxy-7-[4-[[1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinolin-5-yl]methyl]phenyl]hept-3-en-2-one
SMILESCC(=O)C=C(O)CCCc1ccc(Cc2cccc3c(-c4cccc(CCCCCCCCc5cccc(-c6nccc7ccccc67)c5)c4)nccc23)cc1
InChIInChI=1S/C52H52N2O2/c1-38(55)34-47(56)23-12-16-39-26-28-42(29-27-39)35-44-20-13-25-50-48(44)31-33-54-52(50)46-22-11-18-41(37-46)15-7-5-3-2-4-6-14-40-17-10-21-45(36-40)51-49-24-9-8-19-43(49)30-32-53-51/h8-11,13,17-22,24-34,36-37,56H,2-7,12,14-16,23,35H2,1H3
InChIKeyAPBLJWVVSHJQKG-UHFFFAOYSA-N
XLogP13.19
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.00
LogP ≤ 513.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinoline
CID 140678792
4-hydroxy-7-[2-[[1-[3-[2-[2-[2-(3-isoquinolin-1-yl-5-methylphenyl)ethoxy]ethoxy]ethyl]-5-methylphenyl]isoquinolin-5-yl]methoxy]ethoxy]hept-3-en-2-one
CID 140678891
11-hydroxy-1,19-bis(1-phenylisoquinolin-5-yl)nonadec-10-en-9-one
CID 157389411
7-[2-[[1-(3,5-dimethylphenyl)isoquinolin-5-yl]methoxy]ethoxy]-4-hydroxyhept-3-en-2-one
CID 140678895
4-hydroxy-13-[2-[3-[2-[2-[2-(3-pyridin-2-ylphenyl)ethoxy]ethoxy]ethyl]phenyl]-4-pyridinyl]tridec-3-en-2-one
CID 140678940
4-hydroxy-13-[2-[3-methyl-5-[2-[4-[2-(3-methyl-5-quinolin-2-ylphenyl)ethyl]phenyl]ethyl]phenyl]quinolin-4-yl]tridec-3-en-2-one
CID 140678915
1,19-bis[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-5-yl]-11-hydroxynonadec-10-en-9-one;1,9-bis[4-[[1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-5-yl]methyl]phenyl]-6-hydroxynon-5-en-4-one;6-hydroxy-1,9-bis[2-[(1-phenylisoquinolin-5-yl)methoxy]ethoxy]non-5-en-4-one;tris(iridium)
CID 159201940
2-(1-phenylisoquinolin-5-yl)acetic acid
CID 12851870
7-[4-(quinolin-4-ylmethyl)phenyl]heptanoic acid
CID 15667429
4-hydroxy-7-[2-[2-[2-[3-[2-[2-[2-(3-pyridin-2-ylphenyl)ethoxy]ethoxy]ethyl]phenyl]-4-pyridinyl]ethoxy]ethoxy]hept-3-en-2-one
CID 140678872
3-(2,6-dimethylphenyl)-1-[3-[3-(6-phenylhexyl)phenyl]phenyl]isoquinoline
CID 140745251
[7-(5-phenylpentyl)naphthalen-1-yl]methanol
CID 54267141

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-7-[4-[[1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinolin-5-yl]methyl]phenyl]hept-3-en-2-one?
The IUPAC name of 4-hydroxy-7-[4-[[1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinolin-5-yl]methyl]phenyl]hept-3-en-2-one (CID 140678913) is 4-hydroxy-7-[4-[[1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinolin-5-yl]methyl]phenyl]hept-3-en-2-one.
What is the SMILES notation for 4-hydroxy-7-[4-[[1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinolin-5-yl]methyl]phenyl]hept-3-en-2-one?
The canonical SMILES for 4-hydroxy-7-[4-[[1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinolin-5-yl]methyl]phenyl]hept-3-en-2-one is CC(=O)C=C(O)CCCc1ccc(Cc2cccc3c(-c4cccc(CCCCCCCCc5cccc(-c6nccc7ccccc67)c5)c4)nccc23)cc1.
What is the InChIKey of 4-hydroxy-7-[4-[[1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinolin-5-yl]methyl]phenyl]hept-3-en-2-one?
The InChIKey is APBLJWVVSHJQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H52N2O2/c1-38(55)34-47(56)23-12-16-39-26-28-42(29-27-39)35-44-20-13-25-50-48(44)31-33-54-52(50)46-22-11-18-41(37-46)15-7-5-3-2-4-6-14-40-17-10-21-45(36-40)51-49-24-9-8-19-43(49)30-32-53-51/h8-11,13,17-22,24-34,36-37,56H,2-7,12,14-16,23,35H2,1H3.
What are the key properties of 4-hydroxy-7-[4-[[1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinolin-5-yl]methyl]phenyl]hept-3-en-2-one?
4-hydroxy-7-[4-[[1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinolin-5-yl]methyl]phenyl]hept-3-en-2-one has a molecular weight of 737.00 g/mol, XLogP of 13.19, 18 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-7-[4-[[1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinolin-5-yl]methyl]phenyl]hept-3-en-2-one is sourced from PubChem (CID 140678913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).