6-methyl-8-[(6-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-yl)disulfanyl]-[1,3]dioxolo[4,5-g]quinazoline

C20H14N4O4S2 — CID 13085991

IUPAC6-methyl-8-[(6-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-yl)disulfanyl]-[1,3]dioxolo[4,5-g]quinazoline
SMILESCc1nc(SSc2nc(C)nc3cc4c(cc23)OCO4)c2cc3c(cc2n1)OCO3
InChIInChI=1S/C20H14N4O4S2/c1-9-21-13-5-17-15(25-7-27-17)3-11(13)19(23-9)29-30-20-12-4-16-18(28-8-26-16)6-14(12)22-10(2)24-20/h3-6H,7-8H2,1-2H3
InChIKeyXJTNSMDHIKMDBD-UHFFFAOYSA-N
MW438.49 g/mol
LogP4.45
Rot. Bonds3

About 6-methyl-8-[(6-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-yl)disulfanyl]-[1,3]dioxolo[4,5-g]quinazoline

6-methyl-8-[(6-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-yl)disulfanyl]-[1,3]dioxolo[4,5-g]quinazoline (PubChem CID 13085991) has the molecular formula C20H14N4O4S2 and a molecular weight of 438.49 g/mol. Its IUPAC name is 6-methyl-8-[(6-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-yl)disulfanyl]-[1,3]dioxolo[4,5-g]quinazoline.

Molecular Properties

Compound Name6-methyl-8-[(6-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-yl)disulfanyl]-[1,3]dioxolo[4,5-g]quinazoline
PubChem CID13085991
Molecular FormulaC20H14N4O4S2
Molecular Weight438.49 g/mol
Exact Mass438.05
IUPAC Name6-methyl-8-[(6-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-yl)disulfanyl]-[1,3]dioxolo[4,5-g]quinazoline
SMILESCc1nc(SSc2nc(C)nc3cc4c(cc23)OCO4)c2cc3c(cc2n1)OCO3
InChIInChI=1S/C20H14N4O4S2/c1-9-21-13-5-17-15(25-7-27-17)3-11(13)19(23-9)29-30-20-12-4-16-18(28-8-26-16)6-14(12)22-10(2)24-20/h3-6H,7-8H2,1-2H3
InChIKeyXJTNSMDHIKMDBD-UHFFFAOYSA-N
XLogP4.45
TPSA88.48 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-amine
CID 12668716
N,8-dimethyl-[1,3]dioxolo[4,5-g]quinolin-6-amine
CID 84622210
6,8-dimethyl-7-oxido-[1,3]dioxolo[4,5-g]quinazolin-7-ium
CID 102138218
4-(8-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)benzonitrile
CID 30333496
6,7-dichloro-[1,3]dioxolo[4,5-g]quinoxaline
CID 133062918
4-(8-methyl-[1,3]dioxolo[4,5-g]quinolin-6-yl)benzonitrile;hydrochloride
CID 42997555
6,8-dimethoxy-[1,3]dioxolo[4,5-g]quinoline
CID 849845
6,8-dimethyl-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid
CID 2458135
4,5,10,11-tetramethyl-19,21-dioxahexacyclo[12.11.0.02,7.08,13.016,24.018,22]pentacosa-1,3,5,7,9,11,13,15,17,22,24-undecaene
CID 11773352
6-(4-ethoxyphenyl)-8-methyl-[1,3]dioxolo[4,5-g]quinoline;hydrochloride
CID 42997566
8-azido-6-methyl-[1,3]dioxolo[4,5-g]quinoline
CID 3584202
6,7-dibromo-[1,3]dioxolo[4,5-g]quinoxaline
CID 133056890

Frequently Asked Questions

What is the IUPAC name of 6-methyl-8-[(6-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-yl)disulfanyl]-[1,3]dioxolo[4,5-g]quinazoline?
The IUPAC name of 6-methyl-8-[(6-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-yl)disulfanyl]-[1,3]dioxolo[4,5-g]quinazoline (CID 13085991) is 6-methyl-8-[(6-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-yl)disulfanyl]-[1,3]dioxolo[4,5-g]quinazoline.
What is the SMILES notation for 6-methyl-8-[(6-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-yl)disulfanyl]-[1,3]dioxolo[4,5-g]quinazoline?
The canonical SMILES for 6-methyl-8-[(6-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-yl)disulfanyl]-[1,3]dioxolo[4,5-g]quinazoline is Cc1nc(SSc2nc(C)nc3cc4c(cc23)OCO4)c2cc3c(cc2n1)OCO3.
What is the InChIKey of 6-methyl-8-[(6-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-yl)disulfanyl]-[1,3]dioxolo[4,5-g]quinazoline?
The InChIKey is XJTNSMDHIKMDBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O4S2/c1-9-21-13-5-17-15(25-7-27-17)3-11(13)19(23-9)29-30-20-12-4-16-18(28-8-26-16)6-14(12)22-10(2)24-20/h3-6H,7-8H2,1-2H3.
What are the key properties of 6-methyl-8-[(6-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-yl)disulfanyl]-[1,3]dioxolo[4,5-g]quinazoline?
6-methyl-8-[(6-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-yl)disulfanyl]-[1,3]dioxolo[4,5-g]quinazoline has a molecular weight of 438.49 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-8-[(6-methyl-[1,3]dioxolo[4,5-g]quinazolin-8-yl)disulfanyl]-[1,3]dioxolo[4,5-g]quinazoline is sourced from PubChem (CID 13085991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).