1-[2-[[2-(6,7-dimethoxyisoquinolin-1-yl)phenyl]disulfanyl]phenyl]-6,7-dimethoxyisoquinoline

C34H28N2O4S2 — CID 54476721

IUPAC1-[2-[[2-(6,7-dimethoxyisoquinolin-1-yl)phenyl]disulfanyl]phenyl]-6,7-dimethoxyisoquinoline
SMILESCOc1cc2ccnc(-c3ccccc3SSc3ccccc3-c3nccc4cc(OC)c(OC)cc34)c2cc1OC
InChIInChI=1S/C34H28N2O4S2/c1-37-27-17-21-13-15-35-33(25(21)19-29(27)39-3)23-9-5-7-11-31(23)41-42-32-12-8-6-10-24(32)34-26-20-30(40-4)28(38-2)18-22(26)14-16-36-34/h5-20H,1-4H3
InChIKeyXMCJFAYDUNRFMY-UHFFFAOYSA-N
MW592.74 g/mol
LogP8.95
Rot. Bonds9

About 1-[2-[[2-(6,7-dimethoxyisoquinolin-1-yl)phenyl]disulfanyl]phenyl]-6,7-dimethoxyisoquinoline

1-[2-[[2-(6,7-dimethoxyisoquinolin-1-yl)phenyl]disulfanyl]phenyl]-6,7-dimethoxyisoquinoline (PubChem CID 54476721) has the molecular formula C34H28N2O4S2 and a molecular weight of 592.74 g/mol. Its IUPAC name is 1-[2-[[2-(6,7-dimethoxyisoquinolin-1-yl)phenyl]disulfanyl]phenyl]-6,7-dimethoxyisoquinoline.

Molecular Properties

Compound Name1-[2-[[2-(6,7-dimethoxyisoquinolin-1-yl)phenyl]disulfanyl]phenyl]-6,7-dimethoxyisoquinoline
PubChem CID54476721
Molecular FormulaC34H28N2O4S2
Molecular Weight592.74 g/mol
Exact Mass592.15
IUPAC Name1-[2-[[2-(6,7-dimethoxyisoquinolin-1-yl)phenyl]disulfanyl]phenyl]-6,7-dimethoxyisoquinoline
SMILESCOc1cc2ccnc(-c3ccccc3SSc3ccccc3-c3nccc4cc(OC)c(OC)cc34)c2cc1OC
InChIInChI=1S/C34H28N2O4S2/c1-37-27-17-21-13-15-35-33(25(21)19-29(27)39-3)23-9-5-7-11-31(23)41-42-32-12-8-6-10-24(32)34-26-20-30(40-4)28(38-2)18-22(26)14-16-36-34/h5-20H,1-4H3
InChIKeyXMCJFAYDUNRFMY-UHFFFAOYSA-N
XLogP8.95
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.74
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dimethoxyphenyl)-6,7-dimethoxyisoquinoline;hydrochloride
CID 3029064
2-(6,7-dimethoxyisoquinolin-1-yl)benzoic acid
CID 71518068
6,7-dimethoxy-1-(2-nitrophenyl)isoquinoline
CID 10781241
6,7-dimethoxy-1-(4-methylphenyl)isoquinoline
CID 46915406
6,7-dimethoxy-1-(4-methoxyphenyl)isoquinoline
CID 50923051
6,7-dimethoxy-1-methylisoquinoline
CID 20725
1-(6,7-dimethoxyisoquinolin-1-yl)-6,7-dimethoxyisoquinoline;1H-imidazole
CID 118421351
1-(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)-6,7-dimethoxyisoquinoline
CID 44817458
(6,7-dimethoxyisoquinolin-1-yl)hydrazine
CID 103840464
2-(6,7-dimethoxyisoquinolin-1-yl)propan-2-amine
CID 116995177
1-(3,4-dihydro-1H-isoquinolin-2-yl)-6,7-dimethoxyisoquinoline
CID 11645449
6,7-dimethoxyisoquinoline-1-carboxylic acid;hydrochloride
CID 166176614

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(6,7-dimethoxyisoquinolin-1-yl)phenyl]disulfanyl]phenyl]-6,7-dimethoxyisoquinoline?
The IUPAC name of 1-[2-[[2-(6,7-dimethoxyisoquinolin-1-yl)phenyl]disulfanyl]phenyl]-6,7-dimethoxyisoquinoline (CID 54476721) is 1-[2-[[2-(6,7-dimethoxyisoquinolin-1-yl)phenyl]disulfanyl]phenyl]-6,7-dimethoxyisoquinoline.
What is the SMILES notation for 1-[2-[[2-(6,7-dimethoxyisoquinolin-1-yl)phenyl]disulfanyl]phenyl]-6,7-dimethoxyisoquinoline?
The canonical SMILES for 1-[2-[[2-(6,7-dimethoxyisoquinolin-1-yl)phenyl]disulfanyl]phenyl]-6,7-dimethoxyisoquinoline is COc1cc2ccnc(-c3ccccc3SSc3ccccc3-c3nccc4cc(OC)c(OC)cc34)c2cc1OC.
What is the InChIKey of 1-[2-[[2-(6,7-dimethoxyisoquinolin-1-yl)phenyl]disulfanyl]phenyl]-6,7-dimethoxyisoquinoline?
The InChIKey is XMCJFAYDUNRFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N2O4S2/c1-37-27-17-21-13-15-35-33(25(21)19-29(27)39-3)23-9-5-7-11-31(23)41-42-32-12-8-6-10-24(32)34-26-20-30(40-4)28(38-2)18-22(26)14-16-36-34/h5-20H,1-4H3.
What are the key properties of 1-[2-[[2-(6,7-dimethoxyisoquinolin-1-yl)phenyl]disulfanyl]phenyl]-6,7-dimethoxyisoquinoline?
1-[2-[[2-(6,7-dimethoxyisoquinolin-1-yl)phenyl]disulfanyl]phenyl]-6,7-dimethoxyisoquinoline has a molecular weight of 592.74 g/mol, XLogP of 8.95, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(6,7-dimethoxyisoquinolin-1-yl)phenyl]disulfanyl]phenyl]-6,7-dimethoxyisoquinoline is sourced from PubChem (CID 54476721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).