tert-butyl N-[2-[1-(7-carboniodidoyl-6-methoxyquinazolin-4-yl)piperidin-4-yl]butylsulfamoyl]carbamate

C24H34IN5O6S — CID 155697812

IUPACtert-butyl N-[2-[1-(7-carboniodidoyl-6-methoxyquinazolin-4-yl)piperidin-4-yl]butylsulfamoyl]carbamate
SMILESCCC(CNS(=O)(=O)NC(=O)OC(C)(C)C)C1CCN(c2ncnc3cc(C(=O)I)c(OC)cc23)CC1
InChIInChI=1S/C24H34IN5O6S/c1-6-15(13-28-37(33,34)29-23(32)36-24(2,3)4)16-7-9-30(10-8-16)22-17-12-20(35-5)18(21(25)31)11-19(17)26-14-27-22/h11-12,14-16,28H,6-10,13H2,1-5H3,(H,29,32)
InChIKeyQVVFDRZSBKJMMQ-UHFFFAOYSA-N
MW647.54 g/mol
LogP3.82
Rot. Bonds9

About tert-butyl N-[2-[1-(7-carboniodidoyl-6-methoxyquinazolin-4-yl)piperidin-4-yl]butylsulfamoyl]carbamate

tert-butyl N-[2-[1-(7-carboniodidoyl-6-methoxyquinazolin-4-yl)piperidin-4-yl]butylsulfamoyl]carbamate (PubChem CID 155697812) has the molecular formula C24H34IN5O6S and a molecular weight of 647.54 g/mol. Its IUPAC name is tert-butyl N-[2-[1-(7-carboniodidoyl-6-methoxyquinazolin-4-yl)piperidin-4-yl]butylsulfamoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[1-(7-carboniodidoyl-6-methoxyquinazolin-4-yl)piperidin-4-yl]butylsulfamoyl]carbamate
PubChem CID155697812
Molecular FormulaC24H34IN5O6S
Molecular Weight647.54 g/mol
Exact Mass647.13
IUPAC Nametert-butyl N-[2-[1-(7-carboniodidoyl-6-methoxyquinazolin-4-yl)piperidin-4-yl]butylsulfamoyl]carbamate
SMILESCCC(CNS(=O)(=O)NC(=O)OC(C)(C)C)C1CCN(c2ncnc3cc(C(=O)I)c(OC)cc23)CC1
InChIInChI=1S/C24H34IN5O6S/c1-6-15(13-28-37(33,34)29-23(32)36-24(2,3)4)16-7-9-30(10-8-16)22-17-12-20(35-5)18(21(25)31)11-19(17)26-14-27-22/h11-12,14-16,28H,6-10,13H2,1-5H3,(H,29,32)
InChIKeyQVVFDRZSBKJMMQ-UHFFFAOYSA-N
XLogP3.82
TPSA139.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.54
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[4-(6,7-dimethoxyquinazolin-4-yl)-1,4-diazepan-1-yl]propylsulfamoyl]carbamate
CID 166712993
(2S)-2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]butan-1-amine
CID 155128602
2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethylsulfamoylcarbamic acid
CID 155125453
tert-butyl N-[2-[1-(7-methoxyquinazolin-4-yl)azetidin-3-yl]ethylsulfamoyl]carbamate
CID 163274875
tert-butyl N-[2-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]ethyl]carbamate;4-chloro-6,7-dimethoxyquinazoline;4-propylpiperidine
CID 161109692
tert-butyl 4-(6-ethoxy-7-methoxyquinazolin-4-yl)piperazine-1-carboxylate
CID 11429163
7-formyl-6-methoxy-4-[4-[1-(sulfamoylamino)butan-2-yl]piperidin-1-yl]quinoline
CID 155137804
tert-butyl N-[1-(7-methylquinazolin-4-yl)piperidin-4-yl]carbamate
CID 143371287
1-[[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]methyl]-3-methylurea
CID 138468814
[cyclopropyl-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]sulfamoyl] carbamate
CID 155125456
(2S)-2-amino-N-[1-(6,7-dimethoxyquinazolin-4-yl)piperidin-4-yl]-3-methylbutanamide;dihydrochloride
CID 18607961
tert-butyl-[[2-[4-(6,7-dimethoxyquinazolin-4-yl)piperazin-1-yl]-2-oxoethyl]sulfamoyl]carbamic acid
CID 155099988

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[1-(7-carboniodidoyl-6-methoxyquinazolin-4-yl)piperidin-4-yl]butylsulfamoyl]carbamate?
The IUPAC name of tert-butyl N-[2-[1-(7-carboniodidoyl-6-methoxyquinazolin-4-yl)piperidin-4-yl]butylsulfamoyl]carbamate (CID 155697812) is tert-butyl N-[2-[1-(7-carboniodidoyl-6-methoxyquinazolin-4-yl)piperidin-4-yl]butylsulfamoyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[1-(7-carboniodidoyl-6-methoxyquinazolin-4-yl)piperidin-4-yl]butylsulfamoyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[1-(7-carboniodidoyl-6-methoxyquinazolin-4-yl)piperidin-4-yl]butylsulfamoyl]carbamate is CCC(CNS(=O)(=O)NC(=O)OC(C)(C)C)C1CCN(c2ncnc3cc(C(=O)I)c(OC)cc23)CC1.
What is the InChIKey of tert-butyl N-[2-[1-(7-carboniodidoyl-6-methoxyquinazolin-4-yl)piperidin-4-yl]butylsulfamoyl]carbamate?
The InChIKey is QVVFDRZSBKJMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34IN5O6S/c1-6-15(13-28-37(33,34)29-23(32)36-24(2,3)4)16-7-9-30(10-8-16)22-17-12-20(35-5)18(21(25)31)11-19(17)26-14-27-22/h11-12,14-16,28H,6-10,13H2,1-5H3,(H,29,32).
What are the key properties of tert-butyl N-[2-[1-(7-carboniodidoyl-6-methoxyquinazolin-4-yl)piperidin-4-yl]butylsulfamoyl]carbamate?
tert-butyl N-[2-[1-(7-carboniodidoyl-6-methoxyquinazolin-4-yl)piperidin-4-yl]butylsulfamoyl]carbamate has a molecular weight of 647.54 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[1-(7-carboniodidoyl-6-methoxyquinazolin-4-yl)piperidin-4-yl]butylsulfamoyl]carbamate is sourced from PubChem (CID 155697812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).