methyl 6-methoxy-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate;hydrochloride

C16H22ClN5O5S — CID 156824065

IUPACmethyl 6-methoxy-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate;hydrochloride
SMILESCOC(=O)c1cc2ncnc(N3CCCN(S(N)(=O)=O)CC3)c2cc1OC.Cl
InChIInChI=1S/C16H21N5O5S.ClH/c1-25-14-9-11-13(8-12(14)16(22)26-2)18-10-19-15(11)20-4-3-5-21(7-6-20)27(17,23)24;/h8-10H,3-7H2,1-2H3,(H2,17,23,24);1H
InChIKeyWMKUSMQUFYPWFP-UHFFFAOYSA-N
MW431.90 g/mol
LogP0.56
Rot. Bonds4

About methyl 6-methoxy-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate;hydrochloride

methyl 6-methoxy-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate;hydrochloride (PubChem CID 156824065) has the molecular formula C16H22ClN5O5S and a molecular weight of 431.90 g/mol. Its IUPAC name is methyl 6-methoxy-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 6-methoxy-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate;hydrochloride
PubChem CID156824065
Molecular FormulaC16H22ClN5O5S
Molecular Weight431.90 g/mol
Exact Mass431.10
IUPAC Namemethyl 6-methoxy-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate;hydrochloride
SMILESCOC(=O)c1cc2ncnc(N3CCCN(S(N)(=O)=O)CC3)c2cc1OC.Cl
InChIInChI=1S/C16H21N5O5S.ClH/c1-25-14-9-11-13(8-12(14)16(22)26-2)18-10-19-15(11)20-4-3-5-21(7-6-20)27(17,23)24;/h8-10H,3-7H2,1-2H3,(H2,17,23,24);1H
InChIKeyWMKUSMQUFYPWFP-UHFFFAOYSA-N
XLogP0.56
TPSA127.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.90
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 6-methoxy-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate;hydrochloride with MolForge

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Related Compounds

methyl 6-methoxy-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate
CID 156824066
methyl 6-methyl-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate
CID 159465308
4-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6,7-dimethoxyquinazoline
CID 154582894
6,7-dimethoxy-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinazoline;hydrochloride
CID 166693156
4-(6,7-dimethoxyquinazolin-4-yl)-6,6-difluoro-1,4-diazepane-1-sulfonamide;hydrochloride
CID 156824086
2-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethylsulfamic acid;hydrochloride
CID 166071329
2-amino-1-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 156824002
6,7-dimethoxy-4-[4-[3-(sulfamoylamino)propyl]-1,4-diazepan-1-yl]quinazoline
CID 166712968
4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 86756553
6,7-dimethoxy-4-[4-[methyl(sulfamoyl)amino]piperidin-1-yl]quinazoline
CID 167049154
4-(azetidin-1-yl)-6-ethyl-7-methoxyquinazoline
CID 176978917
6,7-dimethoxy-4-[4-[2-(sulfinatoamino)acetyl]-1,4-diazepan-1-yl]quinazoline;hydrochloride
CID 166693152

Frequently Asked Questions

What is the IUPAC name of methyl 6-methoxy-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate;hydrochloride?
The IUPAC name of methyl 6-methoxy-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate;hydrochloride (CID 156824065) is methyl 6-methoxy-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate;hydrochloride.
What is the SMILES notation for methyl 6-methoxy-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate;hydrochloride?
The canonical SMILES for methyl 6-methoxy-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate;hydrochloride is COC(=O)c1cc2ncnc(N3CCCN(S(N)(=O)=O)CC3)c2cc1OC.Cl.
What is the InChIKey of methyl 6-methoxy-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate;hydrochloride?
The InChIKey is WMKUSMQUFYPWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O5S.ClH/c1-25-14-9-11-13(8-12(14)16(22)26-2)18-10-19-15(11)20-4-3-5-21(7-6-20)27(17,23)24;/h8-10H,3-7H2,1-2H3,(H2,17,23,24);1H.
What are the key properties of methyl 6-methoxy-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate;hydrochloride?
methyl 6-methoxy-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate;hydrochloride has a molecular weight of 431.90 g/mol, XLogP of 0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-methoxy-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate;hydrochloride is sourced from PubChem (CID 156824065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).