2-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethylsulfamic acid;hydrochloride

C17H26ClN5O5S — CID 166071329

IUPAC2-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethylsulfamic acid;hydrochloride
SMILESCOc1cc2ncnc(N3CCCN(CCNS(=O)(=O)O)CC3)c2cc1OC.Cl
InChIInChI=1S/C17H25N5O5S.ClH/c1-26-15-10-13-14(11-16(15)27-2)18-12-19-17(13)22-6-3-5-21(8-9-22)7-4-20-28(23,24)25;/h10-12,20H,3-9H2,1-2H3,(H,23,24,25);1H
InChIKeySKLZUZNRIPDMKF-UHFFFAOYSA-N
MW447.95 g/mol
LogP0.97
Rot. Bonds7

About 2-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethylsulfamic acid;hydrochloride

2-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethylsulfamic acid;hydrochloride (PubChem CID 166071329) has the molecular formula C17H26ClN5O5S and a molecular weight of 447.95 g/mol. Its IUPAC name is 2-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethylsulfamic acid;hydrochloride.

Molecular Properties

Compound Name2-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethylsulfamic acid;hydrochloride
PubChem CID166071329
Molecular FormulaC17H26ClN5O5S
Molecular Weight447.95 g/mol
Exact Mass447.13
IUPAC Name2-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethylsulfamic acid;hydrochloride
SMILESCOc1cc2ncnc(N3CCCN(CCNS(=O)(=O)O)CC3)c2cc1OC.Cl
InChIInChI=1S/C17H25N5O5S.ClH/c1-26-15-10-13-14(11-16(15)27-2)18-12-19-17(13)22-6-3-5-21(8-9-22)7-4-20-28(23,24)25;/h10-12,20H,3-9H2,1-2H3,(H,23,24,25);1H
InChIKeySKLZUZNRIPDMKF-UHFFFAOYSA-N
XLogP0.97
TPSA117.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.95
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

6,7-dimethoxy-4-[4-[3-(sulfamoylamino)propyl]-1,4-diazepan-1-yl]quinazoline
CID 166712968
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
4-(azetidin-1-yl)-6-ethyl-7-methoxyquinazoline
CID 176978917
6,7-dimethoxy-4-(4-methylpiperazin-1-yl)quinazoline
CID 2808928
4-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6,7-dimethoxyquinazoline
CID 154582894
N-[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]ethyl]-4-nitrobenzamide
CID 134110876
2-amino-1-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 156824002
1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-one
CID 14738823
2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylsulfamoylcarbamic acid
CID 155125453
methane;4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide;sulfuric acid
CID 158781119
methyl 6-methoxy-4-(4-sulfamoyl-1,4-diazepan-1-yl)quinazoline-7-carboxylate;hydrochloride
CID 156824065

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethylsulfamic acid;hydrochloride?
The IUPAC name of 2-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethylsulfamic acid;hydrochloride (CID 166071329) is 2-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethylsulfamic acid;hydrochloride.
What is the SMILES notation for 2-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethylsulfamic acid;hydrochloride?
The canonical SMILES for 2-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethylsulfamic acid;hydrochloride is COc1cc2ncnc(N3CCCN(CCNS(=O)(=O)O)CC3)c2cc1OC.Cl.
What is the InChIKey of 2-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethylsulfamic acid;hydrochloride?
The InChIKey is SKLZUZNRIPDMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O5S.ClH/c1-26-15-10-13-14(11-16(15)27-2)18-12-19-17(13)22-6-3-5-21(8-9-22)7-4-20-28(23,24)25;/h10-12,20H,3-9H2,1-2H3,(H,23,24,25);1H.
What are the key properties of 2-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethylsulfamic acid;hydrochloride?
2-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethylsulfamic acid;hydrochloride has a molecular weight of 447.95 g/mol, XLogP of 0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethylsulfamic acid;hydrochloride is sourced from PubChem (CID 166071329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).