6,7-dimethoxy-4-[4-[3-(sulfamoylamino)propyl]-1,4-diazepan-1-yl]quinazoline

C18H28N6O4S — CID 166712968

IUPAC6,7-dimethoxy-4-[4-[3-(sulfamoylamino)propyl]-1,4-diazepan-1-yl]quinazoline
SMILESCOc1cc2ncnc(N3CCCN(CCCNS(N)(=O)=O)CC3)c2cc1OC
InChIInChI=1S/C18H28N6O4S/c1-27-16-11-14-15(12-17(16)28-2)20-13-21-18(14)24-8-4-7-23(9-10-24)6-3-5-22-29(19,25)26/h11-13,22H,3-10H2,1-2H3,(H2,19,25,26)
InChIKeyYFYUBPJUGRDATR-UHFFFAOYSA-N
MW424.53 g/mol
LogP0.34
Rot. Bonds8

About 6,7-dimethoxy-4-[4-[3-(sulfamoylamino)propyl]-1,4-diazepan-1-yl]quinazoline

6,7-dimethoxy-4-[4-[3-(sulfamoylamino)propyl]-1,4-diazepan-1-yl]quinazoline (PubChem CID 166712968) has the molecular formula C18H28N6O4S and a molecular weight of 424.53 g/mol. Its IUPAC name is 6,7-dimethoxy-4-[4-[3-(sulfamoylamino)propyl]-1,4-diazepan-1-yl]quinazoline.

Molecular Properties

Compound Name6,7-dimethoxy-4-[4-[3-(sulfamoylamino)propyl]-1,4-diazepan-1-yl]quinazoline
PubChem CID166712968
Molecular FormulaC18H28N6O4S
Molecular Weight424.53 g/mol
Exact Mass424.19
IUPAC Name6,7-dimethoxy-4-[4-[3-(sulfamoylamino)propyl]-1,4-diazepan-1-yl]quinazoline
SMILESCOc1cc2ncnc(N3CCCN(CCCNS(N)(=O)=O)CC3)c2cc1OC
InChIInChI=1S/C18H28N6O4S/c1-27-16-11-14-15(12-17(16)28-2)20-13-21-18(14)24-8-4-7-23(9-10-24)6-3-5-22-29(19,25)26/h11-13,22H,3-10H2,1-2H3,(H2,19,25,26)
InChIKeyYFYUBPJUGRDATR-UHFFFAOYSA-N
XLogP0.34
TPSA122.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethylsulfamic acid;hydrochloride
CID 166071329
tert-butyl N-[3-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]propylsulfamoyl]carbamate
CID 166712993
6,7-dimethoxy-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinazoline;hydrochloride
CID 166693156
[7-methoxy-4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]quinazolin-6-yl] dihydrogen phosphate
CID 155125330
6,7-dimethoxy-4-(4-methylpiperazin-1-yl)quinazoline
CID 2808928
4-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6,7-dimethoxyquinazoline
CID 154582894
2-amino-1-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 156824002
6,7-dimethyl-4-[4-[2-(sulfamoylamino)ethyl]azepan-1-yl]quinazoline
CID 159739862
2-[1-(6,7-dimethoxyquinazolin-4-yl)azetidin-3-yl]-N-(methylsulfamoyl)ethanamine
CID 163275192
4-(6,7-dimethoxyquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;hydrochloride
CID 156824086
4-(azetidin-1-yl)-6-ethyl-7-methoxyquinazoline
CID 176978917
6,7-dimethoxy-4-[4-[methyl(sulfamoyl)amino]piperidin-1-yl]quinazoline
CID 167049154

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-[4-[3-(sulfamoylamino)propyl]-1,4-diazepan-1-yl]quinazoline?
The IUPAC name of 6,7-dimethoxy-4-[4-[3-(sulfamoylamino)propyl]-1,4-diazepan-1-yl]quinazoline (CID 166712968) is 6,7-dimethoxy-4-[4-[3-(sulfamoylamino)propyl]-1,4-diazepan-1-yl]quinazoline.
What is the SMILES notation for 6,7-dimethoxy-4-[4-[3-(sulfamoylamino)propyl]-1,4-diazepan-1-yl]quinazoline?
The canonical SMILES for 6,7-dimethoxy-4-[4-[3-(sulfamoylamino)propyl]-1,4-diazepan-1-yl]quinazoline is COc1cc2ncnc(N3CCCN(CCCNS(N)(=O)=O)CC3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-4-[4-[3-(sulfamoylamino)propyl]-1,4-diazepan-1-yl]quinazoline?
The InChIKey is YFYUBPJUGRDATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6O4S/c1-27-16-11-14-15(12-17(16)28-2)20-13-21-18(14)24-8-4-7-23(9-10-24)6-3-5-22-29(19,25)26/h11-13,22H,3-10H2,1-2H3,(H2,19,25,26).
What are the key properties of 6,7-dimethoxy-4-[4-[3-(sulfamoylamino)propyl]-1,4-diazepan-1-yl]quinazoline?
6,7-dimethoxy-4-[4-[3-(sulfamoylamino)propyl]-1,4-diazepan-1-yl]quinazoline has a molecular weight of 424.53 g/mol, XLogP of 0.34, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-[4-[3-(sulfamoylamino)propyl]-1,4-diazepan-1-yl]quinazoline is sourced from PubChem (CID 166712968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).