6,7-dimethoxy-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinazolin-3-ium

C17H25N6O5S+ — CID 156824036

IUPAC6,7-dimethoxy-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinazolin-3-ium
SMILESCOc1cc2nc[nH+]c(N3CCCN(C(=O)CNS(N)(=O)=O)CC3)c2cc1OC
InChIInChI=1S/C17H24N6O5S/c1-27-14-8-12-13(9-15(14)28-2)19-11-20-17(12)23-5-3-4-22(6-7-23)16(24)10-21-29(18,25)26/h8-9,11,21H,3-7,10H2,1-2H3,(H2,18,25,26)/p+1
InChIKeyCGMJVSUAXVXMBH-UHFFFAOYSA-O
MW425.49 g/mol
LogP-1.10
Rot. Bonds6

About 6,7-dimethoxy-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinazolin-3-ium

6,7-dimethoxy-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinazolin-3-ium (PubChem CID 156824036) has the molecular formula C17H25N6O5S+ and a molecular weight of 425.49 g/mol. Its IUPAC name is 6,7-dimethoxy-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinazolin-3-ium.

Molecular Properties

Compound Name6,7-dimethoxy-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinazolin-3-ium
PubChem CID156824036
Molecular FormulaC17H25N6O5S+
Molecular Weight425.49 g/mol
Exact Mass425.16
IUPAC Name6,7-dimethoxy-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinazolin-3-ium
SMILESCOc1cc2nc[nH+]c(N3CCCN(C(=O)CNS(N)(=O)=O)CC3)c2cc1OC
InChIInChI=1S/C17H24N6O5S/c1-27-14-8-12-13(9-15(14)28-2)19-11-20-17(12)23-5-3-4-22(6-7-23)16(24)10-21-29(18,25)26/h8-9,11,21H,3-7,10H2,1-2H3,(H2,18,25,26)/p+1
InChIKeyCGMJVSUAXVXMBH-UHFFFAOYSA-O
XLogP-1.10
TPSA141.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 5-1.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6,7-dimethoxy-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinazoline;hydrochloride
CID 166693156
2-amino-1-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 156824002
6,7-dimethoxy-4-[4-[2-(sulfinatoamino)acetyl]-1,4-diazepan-1-yl]quinazoline;hydrochloride
CID 166693152
tert-butyl-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfamoyl]carbamic acid
CID 155099988
4-(6,7-dimethoxyquinolin-4-yl)-1,4-diazepane-1-carboxamide
CID 167970486
6,7-dimethoxy-4-[4-[3-(sulfamoylamino)propyl]-1,4-diazepan-1-yl]quinazoline
CID 166712968
4-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-6,7-dimethoxyquinoline-3-carbonitrile;hydrochloride
CID 156823976
1-[4-(4-amino-6,7-dimethoxyquinazolin-3-ium-2-yl)-1,4-diazepan-1-yl]butan-1-one
CID 51375273
1-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)-1,4-diazepan-1-yl]butan-1-one;hydron;chloride
CID 45108257
2-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethylsulfamic acid;hydrochloride
CID 166071329
2-[4-(6,7-dimethoxyquinolin-4-yl)piperazin-1-yl]propylsulfamoylcarbamic acid
CID 155125446
4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 86756553

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinazolin-3-ium?
The IUPAC name of 6,7-dimethoxy-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinazolin-3-ium (CID 156824036) is 6,7-dimethoxy-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinazolin-3-ium.
What is the SMILES notation for 6,7-dimethoxy-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinazolin-3-ium?
The canonical SMILES for 6,7-dimethoxy-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinazolin-3-ium is COc1cc2nc[nH+]c(N3CCCN(C(=O)CNS(N)(=O)=O)CC3)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinazolin-3-ium?
The InChIKey is CGMJVSUAXVXMBH-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H24N6O5S/c1-27-14-8-12-13(9-15(14)28-2)19-11-20-17(12)23-5-3-4-22(6-7-23)16(24)10-21-29(18,25)26/h8-9,11,21H,3-7,10H2,1-2H3,(H2,18,25,26)/p+1.
What are the key properties of 6,7-dimethoxy-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinazolin-3-ium?
6,7-dimethoxy-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinazolin-3-ium has a molecular weight of 425.49 g/mol, XLogP of -1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinazolin-3-ium is sourced from PubChem (CID 156824036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).