1,4-diazepane;5-(1,4-diazepan-1-ylsulfonyl)-8-methoxy-1-methylisoquinoline;methane;8-methoxy-1-methylisoquinoline-5-sulfonic acid

C34H52N6O7S2 — CID 161059985

IUPAC1,4-diazepane;5-(1,4-diazepan-1-ylsulfonyl)-8-methoxy-1-methylisoquinoline;methane;8-methoxy-1-methylisoquinoline-5-sulfonic acid
SMILESC.C.C1CNCCNC1.COc1ccc(S(=O)(=O)N2CCCNCC2)c2ccnc(C)c12.COc1ccc(S(=O)(=O)O)c2ccnc(C)c12
InChIInChI=1S/C16H21N3O3S.C11H11NO4S.C5H12N2.2CH4/c1-12-16-13(6-8-18-12)15(5-4-14(16)22-2)23(20,21)19-10-3-7-17-9-11-19;1-7-11-8(5-6-12-7)10(17(13,14)15)4-3-9(11)16-2;1-2-6-4-5-7-3-1;;/h4-6,8,17H,3,7,9-11H2,1-2H3;3-6H,1-2H3,(H,13,14,15);6-7H,1-5H2;2*1H4
InChIKeyUDGPVZUWGJMDTL-UHFFFAOYSA-N
MW720.96 g/mol
LogP4.18
Rot. Bonds5

About 1,4-diazepane;5-(1,4-diazepan-1-ylsulfonyl)-8-methoxy-1-methylisoquinoline;methane;8-methoxy-1-methylisoquinoline-5-sulfonic acid

1,4-diazepane;5-(1,4-diazepan-1-ylsulfonyl)-8-methoxy-1-methylisoquinoline;methane;8-methoxy-1-methylisoquinoline-5-sulfonic acid (PubChem CID 161059985) has the molecular formula C34H52N6O7S2 and a molecular weight of 720.96 g/mol. Its IUPAC name is 1,4-diazepane;5-(1,4-diazepan-1-ylsulfonyl)-8-methoxy-1-methylisoquinoline;methane;8-methoxy-1-methylisoquinoline-5-sulfonic acid.

Molecular Properties

Compound Name1,4-diazepane;5-(1,4-diazepan-1-ylsulfonyl)-8-methoxy-1-methylisoquinoline;methane;8-methoxy-1-methylisoquinoline-5-sulfonic acid
PubChem CID161059985
Molecular FormulaC34H52N6O7S2
Molecular Weight720.96 g/mol
Exact Mass720.33
IUPAC Name1,4-diazepane;5-(1,4-diazepan-1-ylsulfonyl)-8-methoxy-1-methylisoquinoline;methane;8-methoxy-1-methylisoquinoline-5-sulfonic acid
SMILESC.C.C1CNCCNC1.COc1ccc(S(=O)(=O)N2CCCNCC2)c2ccnc(C)c12.COc1ccc(S(=O)(=O)O)c2ccnc(C)c12
InChIInChI=1S/C16H21N3O3S.C11H11NO4S.C5H12N2.2CH4/c1-12-16-13(6-8-18-12)15(5-4-14(16)22-2)23(20,21)19-10-3-7-17-9-11-19;1-7-11-8(5-6-12-7)10(17(13,14)15)4-3-9(11)16-2;1-2-6-4-5-7-3-1;;/h4-6,8,17H,3,7,9-11H2,1-2H3;3-6H,1-2H3,(H,13,14,15);6-7H,1-5H2;2*1H4
InChIKeyUDGPVZUWGJMDTL-UHFFFAOYSA-N
XLogP4.18
TPSA172.08 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.96
LogP ≤ 54.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(4,5-dimethoxy-2-methylphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 119963342
5-[3-(1,4-diazepan-1-ylsulfonyl)-4-methoxyphenyl]-1,2-oxazole
CID 122567822
1-(2,6-dimethoxyphenyl)sulfonyl-1,4-diazepane
CID 120707034
N-hydroxy-2,3-dimethoxy-6-piperazin-1-ylsulfonylbenzamide
CID 20626166
hydron;1-(2-methoxyphenyl)sulfonylpiperazine;chloride
CID 51066589
1-(4-methoxy-2,3-dimethylphenyl)sulfonylazepane
CID 6472720
1-[5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1-yl]oxy-3-[2-(3,4-dimethoxyphenyl)ethylamino]propan-2-ol;hydrochloride
CID 44523546
methyl 4-(1,4-diazepan-1-ylsulfonyl)-3-methylbenzoate
CID 119963560
5-(1,4-diazepan-1-ylsulfonyl)quinoline;hydrochloride
CID 119963237
8-methoxy-1-methylisoquinolin-5-ol
CID 115017702
1-chloro-5-piperazin-1-ylsulfonylisoquinoline
CID 22393159
5-(1,4-diazepan-1-ylsulfonyl)-2-methoxy-N-methylbenzamide;hydrochloride
CID 154907802

Frequently Asked Questions

What is the IUPAC name of 1,4-diazepane;5-(1,4-diazepan-1-ylsulfonyl)-8-methoxy-1-methylisoquinoline;methane;8-methoxy-1-methylisoquinoline-5-sulfonic acid?
The IUPAC name of 1,4-diazepane;5-(1,4-diazepan-1-ylsulfonyl)-8-methoxy-1-methylisoquinoline;methane;8-methoxy-1-methylisoquinoline-5-sulfonic acid (CID 161059985) is 1,4-diazepane;5-(1,4-diazepan-1-ylsulfonyl)-8-methoxy-1-methylisoquinoline;methane;8-methoxy-1-methylisoquinoline-5-sulfonic acid.
What is the SMILES notation for 1,4-diazepane;5-(1,4-diazepan-1-ylsulfonyl)-8-methoxy-1-methylisoquinoline;methane;8-methoxy-1-methylisoquinoline-5-sulfonic acid?
The canonical SMILES for 1,4-diazepane;5-(1,4-diazepan-1-ylsulfonyl)-8-methoxy-1-methylisoquinoline;methane;8-methoxy-1-methylisoquinoline-5-sulfonic acid is C.C.C1CNCCNC1.COc1ccc(S(=O)(=O)N2CCCNCC2)c2ccnc(C)c12.COc1ccc(S(=O)(=O)O)c2ccnc(C)c12.
What is the InChIKey of 1,4-diazepane;5-(1,4-diazepan-1-ylsulfonyl)-8-methoxy-1-methylisoquinoline;methane;8-methoxy-1-methylisoquinoline-5-sulfonic acid?
The InChIKey is UDGPVZUWGJMDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S.C11H11NO4S.C5H12N2.2CH4/c1-12-16-13(6-8-18-12)15(5-4-14(16)22-2)23(20,21)19-10-3-7-17-9-11-19;1-7-11-8(5-6-12-7)10(17(13,14)15)4-3-9(11)16-2;1-2-6-4-5-7-3-1;;/h4-6,8,17H,3,7,9-11H2,1-2H3;3-6H,1-2H3,(H,13,14,15);6-7H,1-5H2;2*1H4.
What are the key properties of 1,4-diazepane;5-(1,4-diazepan-1-ylsulfonyl)-8-methoxy-1-methylisoquinoline;methane;8-methoxy-1-methylisoquinoline-5-sulfonic acid?
1,4-diazepane;5-(1,4-diazepan-1-ylsulfonyl)-8-methoxy-1-methylisoquinoline;methane;8-methoxy-1-methylisoquinoline-5-sulfonic acid has a molecular weight of 720.96 g/mol, XLogP of 4.18, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazepane;5-(1,4-diazepan-1-ylsulfonyl)-8-methoxy-1-methylisoquinoline;methane;8-methoxy-1-methylisoquinoline-5-sulfonic acid is sourced from PubChem (CID 161059985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).