tert-butyl N-[3-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]propylsulfamoyl]carbamate

C23H36N6O6S — CID 166712993

IUPACtert-butyl N-[3-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]propylsulfamoyl]carbamate
SMILESCOc1cc2ncnc(N3CCCN(CCCNS(=O)(=O)NC(=O)OC(C)(C)C)CC3)c2cc1OC
InChIInChI=1S/C23H36N6O6S/c1-23(2,3)35-22(30)27-36(31,32)26-8-6-9-28-10-7-11-29(13-12-28)21-17-14-19(33-4)20(34-5)15-18(17)24-16-25-21/h14-16,26H,6-13H2,1-5H3,(H,27,30)
InChIKeyUCMZGQKYOWDDLN-UHFFFAOYSA-N
MW524.64 g/mol
LogP1.91
Rot. Bonds9

About tert-butyl N-[3-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]propylsulfamoyl]carbamate

tert-butyl N-[3-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]propylsulfamoyl]carbamate (PubChem CID 166712993) has the molecular formula C23H36N6O6S and a molecular weight of 524.64 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]propylsulfamoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]propylsulfamoyl]carbamate
PubChem CID166712993
Molecular FormulaC23H36N6O6S
Molecular Weight524.64 g/mol
Exact Mass524.24
IUPAC Nametert-butyl N-[3-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]propylsulfamoyl]carbamate
SMILESCOc1cc2ncnc(N3CCCN(CCCNS(=O)(=O)NC(=O)OC(C)(C)C)CC3)c2cc1OC
InChIInChI=1S/C23H36N6O6S/c1-23(2,3)35-22(30)27-36(31,32)26-8-6-9-28-10-7-11-29(13-12-28)21-17-14-19(33-4)20(34-5)15-18(17)24-16-25-21/h14-16,26H,6-13H2,1-5H3,(H,27,30)
InChIKeyUCMZGQKYOWDDLN-UHFFFAOYSA-N
XLogP1.91
TPSA135.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.64
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]propylsulfamoyl]carbamate with MolForge

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Related Compounds

6,7-dimethoxy-4-[4-[3-(sulfamoylamino)propyl]-1,4-diazepan-1-yl]quinazoline
CID 166712968
2-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethylsulfamic acid;hydrochloride
CID 166071329
2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylsulfamoylcarbamic acid
CID 155125453
tert-butyl N-[2-[1-(7-carboniodidoyl-6-methoxyquinazolin-4-yl)piperidin-4-yl]butylsulfamoyl]carbamate
CID 155697812
tert-butyl N-[2-[1-(7-methoxyquinazolin-4-yl)azetidin-3-yl]ethylsulfamoyl]carbamate
CID 163274875
6,7-dimethoxy-4-[4-[2-(sulfamoylamino)acetyl]-1,4-diazepan-1-yl]quinazoline;hydrochloride
CID 166693156
tert-butyl 4-(6-ethoxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxylate
CID 11429163
methane;4-[6-methoxy-7-(3-piperidin-1-ylpropoxy)quinazolin-4-yl]-N-(4-methylphenyl)piperazine-1-carboxamide;sulfuric acid
CID 158781119
2-amino-1-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]ethanone
CID 156824002
tert-butyl-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfamoyl]carbamic acid
CID 155099988
6,7-dimethoxy-4-(4-methylpiperazin-1-yl)quinazoline
CID 2808928
4-(4-cyclopropylsulfonyl-1,4-diazepan-1-yl)-6,7-dimethoxyquinazoline
CID 154582894

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]propylsulfamoyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]propylsulfamoyl]carbamate (CID 166712993) is tert-butyl N-[3-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]propylsulfamoyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]propylsulfamoyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]propylsulfamoyl]carbamate is COc1cc2ncnc(N3CCCN(CCCNS(=O)(=O)NC(=O)OC(C)(C)C)CC3)c2cc1OC.
What is the InChIKey of tert-butyl N-[3-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]propylsulfamoyl]carbamate?
The InChIKey is UCMZGQKYOWDDLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O6S/c1-23(2,3)35-22(30)27-36(31,32)26-8-6-9-28-10-7-11-29(13-12-28)21-17-14-19(33-4)20(34-5)15-18(17)24-16-25-21/h14-16,26H,6-13H2,1-5H3,(H,27,30).
What are the key properties of tert-butyl N-[3-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]propylsulfamoyl]carbamate?
tert-butyl N-[3-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]propylsulfamoyl]carbamate has a molecular weight of 524.64 g/mol, XLogP of 1.91, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]propylsulfamoyl]carbamate is sourced from PubChem (CID 166712993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).