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

C48H52N2O6 — CID 140678891

IUPAC4-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
SMILESCC(=O)C=C(O)CCCOCCOCc1cccc2c(-c3cc(C)cc(CCOCCOCCc4cc(C)cc(-c5nccc6ccccc56)c4)c3)nccc12
InChIInChI=1S/C48H52N2O6/c1-34-26-37(31-41(28-34)47-45-11-5-4-8-39(45)13-17-49-47)15-20-54-22-23-55-21-16-38-27-35(2)29-42(32-38)48-46-12-6-9-40(44(46)14-18-50-48)33-56-25-24-53-19-7-10-43(52)30-36(3)51/h4-6,8-9,11-14,17-18,26-32,52H,7,10,15-16,19-25,33H2,1-3H3
InChIKeyLWRSVIDGDVSWFV-UHFFFAOYSA-N
MW752.95 g/mol
LogP9.90
Rot. Bonds21

About 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

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 (PubChem CID 140678891) has the molecular formula C48H52N2O6 and a molecular weight of 752.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID140678891
Molecular FormulaC48H52N2O6
Molecular Weight752.95 g/mol
Exact Mass752.38
IUPAC Name4-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
SMILESCC(=O)C=C(O)CCCOCCOCc1cccc2c(-c3cc(C)cc(CCOCCOCCc4cc(C)cc(-c5nccc6ccccc56)c4)c3)nccc12
InChIInChI=1S/C48H52N2O6/c1-34-26-37(31-41(28-34)47-45-11-5-4-8-39(45)13-17-49-47)15-20-54-22-23-55-21-16-38-27-35(2)29-42(32-38)48-46-12-6-9-40(44(46)14-18-50-48)33-56-25-24-53-19-7-10-43(52)30-36(3)51/h4-6,8-9,11-14,17-18,26-32,52H,7,10,15-16,19-25,33H2,1-3H3
InChIKeyLWRSVIDGDVSWFV-UHFFFAOYSA-N
XLogP9.90
TPSA100.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.95
LogP ≤ 59.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

7-[2-[[1-(3,5-dimethylphenyl)isoquinolin-5-yl]methoxy]ethoxy]-4-hydroxyhept-3-en-2-one
CID 140678895
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
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
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
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
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
11-hydroxy-1,19-bis(1-phenylisoquinolin-5-yl)nonadec-10-en-9-one
CID 157389411
3,7-diethyl-6-hydroxynon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);1-[3-[2-[2-[2-(3-isoquinolin-1-yl-5-methylbenzene-4-id-1-yl)ethoxy]ethoxy]ethyl]-5-methylbenzene-6-id-1-yl]isoquinoline;bis(1-[3-[8-(3-isoquinolin-1-yl-5-methylbenzene-4-id-1-yl)octyl]-5-methylbenzene-6-id-1-yl]isoquinoline)
CID 160953625
2-(1-phenylisoquinolin-5-yl)acetic acid
CID 12851870
1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinoline
CID 140678792
6-(3-tert-butyl-5-methylphenyl)-7-azapentacyclo[12.8.0.02,11.05,10.015,20]docosa-1(14),2(11),3,5(10),6,8,12,15,17,19,21-undecaene
CID 171417966
4-hydroxy-7-imidazo[2,1-a]isoquinolin-2-ylhept-3-en-2-one
CID 76809834

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)C=C(O)CCCOCCOCc1cccc2c(-c3cc(C)cc(CCOCCOCCc4cc(C)cc(-c5nccc6ccccc56)c4)c3)nccc12.
What is the InChIKey of 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?
The InChIKey is LWRSVIDGDVSWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52N2O6/c1-34-26-37(31-41(28-34)47-45-11-5-4-8-39(45)13-17-49-47)15-20-54-22-23-55-21-16-38-27-35(2)29-42(32-38)48-46-12-6-9-40(44(46)14-18-50-48)33-56-25-24-53-19-7-10-43(52)30-36(3)51/h4-6,8-9,11-14,17-18,26-32,52H,7,10,15-16,19-25,33H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 752.95 g/mol, XLogP of 9.90, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140678891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).