6,7-dimethoxy-4-[4-[2-(sulfinatoamino)acetyl]-1,4-diazepan-1-yl]quinazoline;hydrochloride

C17H23ClN5O5S- — CID 166693152

IUPAC6,7-dimethoxy-4-[4-[2-(sulfinatoamino)acetyl]-1,4-diazepan-1-yl]quinazoline;hydrochloride
SMILESCOc1cc2ncnc(N3CCCN(C(=O)CNS(=O)[O-])CC3)c2cc1OC.Cl
InChIInChI=1S/C17H23N5O5S.ClH/c1-26-14-8-12-13(9-15(14)27-2)18-11-19-17(12)22-5-3-4-21(6-7-22)16(23)10-20-28(24)25;/h8-9,11,20H,3-7,10H2,1-2H3,(H,24,25);1H/p-1
InChIKeyKCOKCDIODOETML-UHFFFAOYSA-M
MW444.92 g/mol
LogP0.49
Rot. Bonds6

About 6,7-dimethoxy-4-[4-[2-(sulfinatoamino)acetyl]-1,4-diazepan-1-yl]quinazoline;hydrochloride

6,7-dimethoxy-4-[4-[2-(sulfinatoamino)acetyl]-1,4-diazepan-1-yl]quinazoline;hydrochloride (PubChem CID 166693152) has the molecular formula C17H23ClN5O5S- and a molecular weight of 444.92 g/mol. Its IUPAC name is 6,7-dimethoxy-4-[4-[2-(sulfinatoamino)acetyl]-1,4-diazepan-1-yl]quinazoline;hydrochloride.

Molecular Properties

Compound Name6,7-dimethoxy-4-[4-[2-(sulfinatoamino)acetyl]-1,4-diazepan-1-yl]quinazoline;hydrochloride
PubChem CID166693152
Molecular FormulaC17H23ClN5O5S-
Molecular Weight444.92 g/mol
Exact Mass444.11
IUPAC Name6,7-dimethoxy-4-[4-[2-(sulfinatoamino)acetyl]-1,4-diazepan-1-yl]quinazoline;hydrochloride
SMILESCOc1cc2ncnc(N3CCCN(C(=O)CNS(=O)[O-])CC3)c2cc1OC.Cl
InChIInChI=1S/C17H23N5O5S.ClH/c1-26-14-8-12-13(9-15(14)27-2)18-11-19-17(12)22-5-3-4-21(6-7-22)16(23)10-20-28(24)25;/h8-9,11,20H,3-7,10H2,1-2H3,(H,24,25);1H/p-1
InChIKeyKCOKCDIODOETML-UHFFFAOYSA-M
XLogP0.49
TPSA119.95 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6,7-dimethoxy-4-[4-[2-(sulfinatoamino)acetyl]-1,4-diazepan-1-yl]quinazoline;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 86756553
N-cyclohexyl-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 22707685
tert-butyl-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfamoyl]carbamic acid
CID 155099988
4-(6-ethoxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxylic acid
CID 22707631
cyclopropyl-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]methanone
CID 171691630
cyclohexyl-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]methanone
CID 72722510
2-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethylsulfamic acid;hydrochloride
CID 166071329
4-(6,7-dimethoxyquinazolin-4-yl)-N-phenacylpiperazine-1-carbothioamide
CID 22707566
N-(4-aminophenyl)-4-(6,7-dimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 22707383
4-(azetidin-1-yl)-6-ethyl-7-methoxyquinazoline
CID 176978917

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-4-[4-[2-(sulfinatoamino)acetyl]-1,4-diazepan-1-yl]quinazoline;hydrochloride?
The IUPAC name of 6,7-dimethoxy-4-[4-[2-(sulfinatoamino)acetyl]-1,4-diazepan-1-yl]quinazoline;hydrochloride (CID 166693152) is 6,7-dimethoxy-4-[4-[2-(sulfinatoamino)acetyl]-1,4-diazepan-1-yl]quinazoline;hydrochloride.
What is the SMILES notation for 6,7-dimethoxy-4-[4-[2-(sulfinatoamino)acetyl]-1,4-diazepan-1-yl]quinazoline;hydrochloride?
The canonical SMILES for 6,7-dimethoxy-4-[4-[2-(sulfinatoamino)acetyl]-1,4-diazepan-1-yl]quinazoline;hydrochloride is COc1cc2ncnc(N3CCCN(C(=O)CNS(=O)[O-])CC3)c2cc1OC.Cl.
What is the InChIKey of 6,7-dimethoxy-4-[4-[2-(sulfinatoamino)acetyl]-1,4-diazepan-1-yl]quinazoline;hydrochloride?
The InChIKey is KCOKCDIODOETML-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H23N5O5S.ClH/c1-26-14-8-12-13(9-15(14)27-2)18-11-19-17(12)22-5-3-4-21(6-7-22)16(23)10-20-28(24)25;/h8-9,11,20H,3-7,10H2,1-2H3,(H,24,25);1H/p-1.
What are the key properties of 6,7-dimethoxy-4-[4-[2-(sulfinatoamino)acetyl]-1,4-diazepan-1-yl]quinazoline;hydrochloride?
6,7-dimethoxy-4-[4-[2-(sulfinatoamino)acetyl]-1,4-diazepan-1-yl]quinazoline;hydrochloride has a molecular weight of 444.92 g/mol, XLogP of 0.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-4-[4-[2-(sulfinatoamino)acetyl]-1,4-diazepan-1-yl]quinazoline;hydrochloride is sourced from PubChem (CID 166693152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).