1-[5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-yl]oxy-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol;hydrochloride

C27H37ClN4O6S — CID 44523546

IUPAC1-[5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-yl]oxy-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol;hydrochloride
SMILESCOc1ccc(CCNCC(O)COc2nccc3c(S(=O)(=O)N4CCCNCC4)cccc23)cc1OC.Cl
InChIInChI=1S/C27H36N4O6S.ClH/c1-35-24-8-7-20(17-25(24)36-2)9-12-29-18-21(32)19-37-27-23-5-3-6-26(22(23)10-13-30-27)38(33,34)31-15-4-11-28-14-16-31;/h3,5-8,10,13,17,21,28-29,32H,4,9,11-12,14-16,18-19H2,1-2H3;1H
InChIKeyTUYORSCSPVROSR-UHFFFAOYSA-N
MW581.14 g/mol
LogP2.23
Rot. Bonds12

About 1-[5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-yl]oxy-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol;hydrochloride

1-[5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-yl]oxy-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol;hydrochloride (PubChem CID 44523546) has the molecular formula C27H37ClN4O6S and a molecular weight of 581.14 g/mol. Its IUPAC name is 1-[5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-yl]oxy-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-[5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-yl]oxy-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol;hydrochloride
PubChem CID44523546
Molecular FormulaC27H37ClN4O6S
Molecular Weight581.14 g/mol
Exact Mass580.21
IUPAC Name1-[5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-yl]oxy-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol;hydrochloride
SMILESCOc1ccc(CCNCC(O)COc2nccc3c(S(=O)(=O)N4CCCNCC4)cccc23)cc1OC.Cl
InChIInChI=1S/C27H36N4O6S.ClH/c1-35-24-8-7-20(17-25(24)36-2)9-12-29-18-21(32)19-37-27-23-5-3-6-26(22(23)10-13-30-27)38(33,34)31-15-4-11-28-14-16-31;/h3,5-8,10,13,17,21,28-29,32H,4,9,11-12,14-16,18-19H2,1-2H3;1H
InChIKeyTUYORSCSPVROSR-UHFFFAOYSA-N
XLogP2.23
TPSA122.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.14
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methoxypyrazin-2-yl)oxypropan-2-ol
CID 154279168
(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(2,6-dimethylphenoxy)propan-2-ol
CID 8017015
(2S)-1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(3-methylphenoxy)propan-2-ol;hydrochloride
CID 76968419
5-(1,4-diazepan-1-ylsulfonyl)quinoline;hydrochloride
CID 119963237
7-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-2-hydroxypropoxy]-3,4,8-trimethylchromen-2-one;hydrochloride
CID 75366065
1,4-diazepane;5-(1,4-diazepan-1-ylsulfonyl)-8-methoxy-1-methylisoquinoline;methane;8-methoxy-1-methylisoquinoline-5-sulfonic acid
CID 161059985
(2S)-1-(4-chlorophenoxy)-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol
CID 2293457
2-[2-(3,4-dimethoxyphenyl)ethylamino]-1-(4-pyrrolidin-1-ylsulfonylphenyl)ethanone
CID 110824061
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-(4-nitrophenoxy)propan-2-ol;hydrochloride
CID 3030980
1-[4-(4-chloro-5-methyl-1H-imidazol-2-yl)phenoxy]-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol;dihydrochloride
CID 70391740
1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963342
1-[2-(3,4-dimethoxyphenyl)ethylamino]-3-phenylmethoxypropan-2-ol
CID 102417589

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-yl]oxy-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol;hydrochloride?
The IUPAC name of 1-[5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-yl]oxy-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol;hydrochloride (CID 44523546) is 1-[5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-yl]oxy-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol;hydrochloride.
What is the SMILES notation for 1-[5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-yl]oxy-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol;hydrochloride?
The canonical SMILES for 1-[5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-yl]oxy-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol;hydrochloride is COc1ccc(CCNCC(O)COc2nccc3c(S(=O)(=O)N4CCCNCC4)cccc23)cc1OC.Cl.
What is the InChIKey of 1-[5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-yl]oxy-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol;hydrochloride?
The InChIKey is TUYORSCSPVROSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O6S.ClH/c1-35-24-8-7-20(17-25(24)36-2)9-12-29-18-21(32)19-37-27-23-5-3-6-26(22(23)10-13-30-27)38(33,34)31-15-4-11-28-14-16-31;/h3,5-8,10,13,17,21,28-29,32H,4,9,11-12,14-16,18-19H2,1-2H3;1H.
What are the key properties of 1-[5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-yl]oxy-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol;hydrochloride?
1-[5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-yl]oxy-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol;hydrochloride has a molecular weight of 581.14 g/mol, XLogP of 2.23, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-yl]oxy-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol;hydrochloride is sourced from PubChem (CID 44523546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).