4-amino-1-isoquinolin-6-yl-3-[4-(2-phenylethoxy)phenyl]butan-2-one;1-isoquinolin-6-yl-3-[4-(2-phenylethoxy)phenyl]pentan-2-one;methane

C56H57N3O4 — CID 157052002

IUPAC4-amino-1-isoquinolin-6-yl-3-[4-(2-phenylethoxy)phenyl]butan-2-one;1-isoquinolin-6-yl-3-[4-(2-phenylethoxy)phenyl]pentan-2-one;methane
SMILESC.CCC(C(=O)Cc1ccc2cnccc2c1)c1ccc(OCCc2ccccc2)cc1.NCC(C(=O)Cc1ccc2cnccc2c1)c1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C28H27NO2.C27H26N2O2.CH4/c1-2-27(28(30)19-22-8-9-25-20-29-16-14-24(25)18-22)23-10-12-26(13-11-23)31-17-15-21-6-4-3-5-7-21;28-18-26(27(30)17-21-6-7-24-19-29-14-12-23(24)16-21)22-8-10-25(11-9-22)31-15-13-20-4-2-1-3-5-20;/h3-14,16,18,20,27H,2,15,17,19H2,1H3;1-12,14,16,19,26H,13,15,17-18,28H2;1H4
InChIKeyAAHVOSVONPBWTK-UHFFFAOYSA-N
MW836.09 g/mol
LogP11.51
Rot. Bonds18

About 4-amino-1-isoquinolin-6-yl-3-[4-(2-phenylethoxy)phenyl]butan-2-one;1-isoquinolin-6-yl-3-[4-(2-phenylethoxy)phenyl]pentan-2-one;methane

4-amino-1-isoquinolin-6-yl-3-[4-(2-phenylethoxy)phenyl]butan-2-one;1-isoquinolin-6-yl-3-[4-(2-phenylethoxy)phenyl]pentan-2-one;methane (PubChem CID 157052002) has the molecular formula C56H57N3O4 and a molecular weight of 836.09 g/mol. Its IUPAC name is 4-amino-1-isoquinolin-6-yl-3-[4-(2-phenylethoxy)phenyl]butan-2-one;1-isoquinolin-6-yl-3-[4-(2-phenylethoxy)phenyl]pentan-2-one;methane.

Molecular Properties

Compound Name4-amino-1-isoquinolin-6-yl-3-[4-(2-phenylethoxy)phenyl]butan-2-one;1-isoquinolin-6-yl-3-[4-(2-phenylethoxy)phenyl]pentan-2-one;methane
PubChem CID157052002
Molecular FormulaC56H57N3O4
Molecular Weight836.09 g/mol
Exact Mass835.43
IUPAC Name4-amino-1-isoquinolin-6-yl-3-[4-(2-phenylethoxy)phenyl]butan-2-one;1-isoquinolin-6-yl-3-[4-(2-phenylethoxy)phenyl]pentan-2-one;methane
SMILESC.CCC(C(=O)Cc1ccc2cnccc2c1)c1ccc(OCCc2ccccc2)cc1.NCC(C(=O)Cc1ccc2cnccc2c1)c1ccc(OCCc2ccccc2)cc1
InChIInChI=1S/C28H27NO2.C27H26N2O2.CH4/c1-2-27(28(30)19-22-8-9-25-20-29-16-14-24(25)18-22)23-10-12-26(13-11-23)31-17-15-21-6-4-3-5-7-21;28-18-26(27(30)17-21-6-7-24-19-29-14-12-23(24)16-21)22-8-10-25(11-9-22)31-15-13-20-4-2-1-3-5-20;/h3-14,16,18,20,27H,2,15,17,19H2,1H3;1-12,14,16,19,26H,13,15,17-18,28H2;1H4
InChIKeyAAHVOSVONPBWTK-UHFFFAOYSA-N
XLogP11.51
TPSA104.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.09
LogP ≤ 511.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-amino-1-isoquinolin-6-yl-3-[4-(2-phenylethoxy)phenyl]butan-2-one;1-isoquinolin-6-yl-3-[4-(2-phenylethoxy)phenyl]pentan-2-one;methane with MolForge

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Related Compounds

[3-(7-Piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanamine
CID 42618142
[4-(7-Piperidin-4-yloxyisoquinolin-6-yl)phenyl]methanamine
CID 42618143
6-Phenyl-7-(piperidin-4-yloxy)isoquinoline
CID 42618144
6-Phenyl-7-(piperidin-3-ylmethoxy)isoquinoline
CID 42618154
3-amino-N-isoquinolin-6-yl-2-(4-phenylmethoxyphenyl)propanamide
CID 127030602
8-[4-[2-(2-Isoquinolin-8-ylphenoxy)ethyl]phenyl]isoquinoline
CID 162644445
6-Phenyl-7-(piperidin-4-ylmethoxy)isoquinoline
CID 42618157
trans-(1R,2R)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 11892264
US9828369, Example 145
CID 118916586
US9828369, Example 49
CID 118916589
US9828369, Example 139
CID 118916601
US9828369, Example 140
CID 118916619

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-isoquinolin-6-yl-3-[4-(2-phenylethoxy)phenyl]butan-2-one;1-isoquinolin-6-yl-3-[4-(2-phenylethoxy)phenyl]pentan-2-one;methane?
The IUPAC name of 4-amino-1-isoquinolin-6-yl-3-[4-(2-phenylethoxy)phenyl]butan-2-one;1-isoquinolin-6-yl-3-[4-(2-phenylethoxy)phenyl]pentan-2-one;methane (CID 157052002) is 4-amino-1-isoquinolin-6-yl-3-[4-(2-phenylethoxy)phenyl]butan-2-one;1-isoquinolin-6-yl-3-[4-(2-phenylethoxy)phenyl]pentan-2-one;methane.
What is the SMILES notation for 4-amino-1-isoquinolin-6-yl-3-[4-(2-phenylethoxy)phenyl]butan-2-one;1-isoquinolin-6-yl-3-[4-(2-phenylethoxy)phenyl]pentan-2-one;methane?
The canonical SMILES for 4-amino-1-isoquinolin-6-yl-3-[4-(2-phenylethoxy)phenyl]butan-2-one;1-isoquinolin-6-yl-3-[4-(2-phenylethoxy)phenyl]pentan-2-one;methane is C.CCC(C(=O)Cc1ccc2cnccc2c1)c1ccc(OCCc2ccccc2)cc1.NCC(C(=O)Cc1ccc2cnccc2c1)c1ccc(OCCc2ccccc2)cc1.
What is the InChIKey of 4-amino-1-isoquinolin-6-yl-3-[4-(2-phenylethoxy)phenyl]butan-2-one;1-isoquinolin-6-yl-3-[4-(2-phenylethoxy)phenyl]pentan-2-one;methane?
The InChIKey is AAHVOSVONPBWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO2.C27H26N2O2.CH4/c1-2-27(28(30)19-22-8-9-25-20-29-16-14-24(25)18-22)23-10-12-26(13-11-23)31-17-15-21-6-4-3-5-7-21;28-18-26(27(30)17-21-6-7-24-19-29-14-12-23(24)16-21)22-8-10-25(11-9-22)31-15-13-20-4-2-1-3-5-20;/h3-14,16,18,20,27H,2,15,17,19H2,1H3;1-12,14,16,19,26H,13,15,17-18,28H2;1H4.
What are the key properties of 4-amino-1-isoquinolin-6-yl-3-[4-(2-phenylethoxy)phenyl]butan-2-one;1-isoquinolin-6-yl-3-[4-(2-phenylethoxy)phenyl]pentan-2-one;methane?
4-amino-1-isoquinolin-6-yl-3-[4-(2-phenylethoxy)phenyl]butan-2-one;1-isoquinolin-6-yl-3-[4-(2-phenylethoxy)phenyl]pentan-2-one;methane has a molecular weight of 836.09 g/mol, XLogP of 11.51, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-isoquinolin-6-yl-3-[4-(2-phenylethoxy)phenyl]butan-2-one;1-isoquinolin-6-yl-3-[4-(2-phenylethoxy)phenyl]pentan-2-one;methane is sourced from PubChem (CID 157052002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).