7-[2-[[1-(3,5-dimethylphenyl)isoquinolin-5-yl]methoxy]ethoxy]-4-hydroxyhept-3-en-2-one

C27H31NO4 — CID 140678895

IUPAC7-[2-[[1-(3,5-dimethylphenyl)isoquinolin-5-yl]methoxy]ethoxy]-4-hydroxyhept-3-en-2-one
SMILESCC(=O)C=C(O)CCCOCCOCc1cccc2c(-c3cc(C)cc(C)c3)nccc12
InChIInChI=1S/C27H31NO4/c1-19-14-20(2)16-23(15-19)27-26-8-4-6-22(25(26)9-10-28-27)18-32-13-12-31-11-5-7-24(30)17-21(3)29/h4,6,8-10,14-17,30H,5,7,11-13,18H2,1-3H3
InChIKeyUZWINIVWHVZLID-UHFFFAOYSA-N
MW433.55 g/mol
LogP5.86
Rot. Bonds11

About 7-[2-[[1-(3,5-dimethylphenyl)isoquinolin-5-yl]methoxy]ethoxy]-4-hydroxyhept-3-en-2-one

7-[2-[[1-(3,5-dimethylphenyl)isoquinolin-5-yl]methoxy]ethoxy]-4-hydroxyhept-3-en-2-one (PubChem CID 140678895) has the molecular formula C27H31NO4 and a molecular weight of 433.55 g/mol. Its IUPAC name is 7-[2-[[1-(3,5-dimethylphenyl)isoquinolin-5-yl]methoxy]ethoxy]-4-hydroxyhept-3-en-2-one.

Molecular Properties

Compound Name7-[2-[[1-(3,5-dimethylphenyl)isoquinolin-5-yl]methoxy]ethoxy]-4-hydroxyhept-3-en-2-one
PubChem CID140678895
Molecular FormulaC27H31NO4
Molecular Weight433.55 g/mol
Exact Mass433.23
IUPAC Name7-[2-[[1-(3,5-dimethylphenyl)isoquinolin-5-yl]methoxy]ethoxy]-4-hydroxyhept-3-en-2-one
SMILESCC(=O)C=C(O)CCCOCCOCc1cccc2c(-c3cc(C)cc(C)c3)nccc12
InChIInChI=1S/C27H31NO4/c1-19-14-20(2)16-23(15-19)27-26-8-4-6-22(25(26)9-10-28-27)18-32-13-12-31-11-5-7-24(30)17-21(3)29/h4,6,8-10,14-17,30H,5,7,11-13,18H2,1-3H3
InChIKeyUZWINIVWHVZLID-UHFFFAOYSA-N
XLogP5.86
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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
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-7-[4-[[1-[3-[8-(3-isoquinolin-1-ylphenyl)octyl]phenyl]isoquinolin-5-yl]methyl]phenyl]hept-3-en-2-one
CID 140678913
11-hydroxy-1,19-bis(1-phenylisoquinolin-5-yl)nonadec-10-en-9-one
CID 157389411
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
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
(Z)-4-hydroxy-5-[2-[2-[2-[(Z)-2-hydroxy-4-oxopent-2-enoxy]ethoxy]phenoxy]ethoxy]pent-3-en-2-one
CID 15789588
4-(3,5-dimethylbenzene-6-id-1-yl)-3,7-phenanthroline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 168852713
1-(3,5-dimethylphenyl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine
CID 166519219
1-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 171460255
(1-phenylisoquinolin-5-yl)carbamic acid
CID 174960626

Frequently Asked Questions

What is the IUPAC name of 7-[2-[[1-(3,5-dimethylphenyl)isoquinolin-5-yl]methoxy]ethoxy]-4-hydroxyhept-3-en-2-one?
The IUPAC name of 7-[2-[[1-(3,5-dimethylphenyl)isoquinolin-5-yl]methoxy]ethoxy]-4-hydroxyhept-3-en-2-one (CID 140678895) is 7-[2-[[1-(3,5-dimethylphenyl)isoquinolin-5-yl]methoxy]ethoxy]-4-hydroxyhept-3-en-2-one.
What is the SMILES notation for 7-[2-[[1-(3,5-dimethylphenyl)isoquinolin-5-yl]methoxy]ethoxy]-4-hydroxyhept-3-en-2-one?
The canonical SMILES for 7-[2-[[1-(3,5-dimethylphenyl)isoquinolin-5-yl]methoxy]ethoxy]-4-hydroxyhept-3-en-2-one is CC(=O)C=C(O)CCCOCCOCc1cccc2c(-c3cc(C)cc(C)c3)nccc12.
What is the InChIKey of 7-[2-[[1-(3,5-dimethylphenyl)isoquinolin-5-yl]methoxy]ethoxy]-4-hydroxyhept-3-en-2-one?
The InChIKey is UZWINIVWHVZLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO4/c1-19-14-20(2)16-23(15-19)27-26-8-4-6-22(25(26)9-10-28-27)18-32-13-12-31-11-5-7-24(30)17-21(3)29/h4,6,8-10,14-17,30H,5,7,11-13,18H2,1-3H3.
What are the key properties of 7-[2-[[1-(3,5-dimethylphenyl)isoquinolin-5-yl]methoxy]ethoxy]-4-hydroxyhept-3-en-2-one?
7-[2-[[1-(3,5-dimethylphenyl)isoquinolin-5-yl]methoxy]ethoxy]-4-hydroxyhept-3-en-2-one has a molecular weight of 433.55 g/mol, XLogP of 5.86, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[[1-(3,5-dimethylphenyl)isoquinolin-5-yl]methoxy]ethoxy]-4-hydroxyhept-3-en-2-one is sourced from PubChem (CID 140678895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).